{"results":[{"id":"doaj_10.3390/cryst14070638","title":"Effect of Solid/Liquid and Eutectic Front Velocities on Microstructure Evolution in Al-20%Cu Alloys","authors":[{"name":"Alaaldeen Abdallah"},{"name":"András Roósz"},{"name":"Arnold Rónaföldi"},{"name":"Zsolt Veres"}],"abstract":"During the solidification process, microstructures are affected by the experimental conditions, the thermophysical characteristics of the alloy, and the type of grain-refining particles. Unidirectional solidification experiments were performed in a vertical Bridgman-type furnace to investigate the effect of the solidification front velocity on the solidified microstructure of a non-refined and refined Al-20%Cu alloy. The samples were solidified by rapidly increasing the sample velocity (v) range from 0.02 mm/s to 0.2 mm/s while maintaining an almost constant temperature gradient (~5 K/mm). As a result, despite changes in the solid/liquid front velocity along the sample, the microstructure of the non-refined alloys remained columnar. In the refined alloy, the columnar structure changed into an equiaxed structure at two different front velocities.","source":"DOAJ","year":2024,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst14070638","url":"https://www.mdpi.com/2073-4352/14/7/638","is_open_access":true,"published_at":"","score":68},{"id":"doaj_10.3390/cryst14060487","title":"Experimental and Modelling Research on the Effect of Prior Ferrite on Bainitic Transformation in Medium-Carbon Bainitic Steel","authors":[{"name":"Xinpan Yu"},{"name":"Wei Liu"},{"name":"Kang He"},{"name":"Tengfei Wang"},{"name":"Gang Niu"},{"name":"Huibin Wu"}],"abstract":"In this study, we investigate the impact of prior ferrite on the bainite transformation kinetics and microstructure of medium-carbon steel interrupted by an intercritical annealing (IAA) process. It was found that the incubation time and completion time decreased from 687 s and 6018 s to 20 s and 4680 s, with the volume fraction of ferrite increasing from 9.5% to 28.6%, while the maximum transformation rate increased from 00271 μm/s to 0.0436 μm/s. The ferrite/austenite interface is introduced, and the nucleation sites are increased to accelerate the subsequent bainite transformation due to the formation of prior ferrite. However, there is a competitive relationship between the number and activation energy of bainite nucleation. According to the experimental results and theoretical calculations, the activation energy of the bainite transformation in the medium-carbon bainite steel decreases gradually with an increase in the volume fraction of prior ferrite.","source":"DOAJ","year":2024,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst14060487","url":"https://www.mdpi.com/2073-4352/14/6/487","is_open_access":true,"published_at":"","score":68},{"id":"doaj_10.3390/cryst13121644","title":"A Novel Combining Method for Composite Groove Structure Fabrication","authors":[{"name":"Shuhai Huang"},{"name":"Cheng Chang"},{"name":"Jiaqi Liu"},{"name":"Shouwei Tong"},{"name":"Shouzheng Sun"},{"name":"Zhenyu Han"},{"name":"Qiang Chen"},{"name":"Xudong Ran"}],"abstract":"A composite groove structure with high specific strength and light weight has great potential in industrial application, but few studies on this have been carried out due to the fact that it is difficult to fabricate by one of the existing methods. The purpose of this work was to propose a novel method combining 3D printing and filament winding to manufacture the groove structure and study the link between its mechanical strength needs and fabrication parameters. Specifically, filament winding and 3D printing were used to fabricate the cylinder part and complex ring slot part of the groove structure, which is difficult to fabricate by winding. The combining method took advantage of the winding’s high efficiency and the printing’s high forming degree of freedom. The specimen was taken from the structure and submitted to a short beam test to determine its interlaminar shear strength, whereas thermal tests were carried out to evaluate its mechanical performance under high temperature. The interlaminar shear strength reached 6.694 MPa at a fiber orientation of 90°, a heating temperature of 245 °C and a thickness of 0.5 mm. The SEM photo showed some voids and gaps and typical failure in the failed specimen. DMA and TGA were carried out to investigate the performance under high temperature, from which the storage modulus lost half to 120 °C. Overall, the proposed combining novel method offers a new direction in the fabrication of continuous fiber-reinforced thermoplastic composites’ groove structure.","source":"DOAJ","year":2023,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst13121644","url":"https://www.mdpi.com/2073-4352/13/12/1644","is_open_access":true,"published_at":"","score":67},{"id":"doaj_10.1107/S2056989023007405","title":"Crystal structure of the nucleoside 2′-deoxyguanosine dimethyl sulfoxide disolvate","authors":[{"name":"Bernhard Spingler"}],"abstract":"The title compound, C10H13N5O4·2C2H6OS, which is of interest with respect to its biological activity, at 183 K has orthorhombic (P212121) crystal symmetry. The structure displays a network of intermolecular N—H...N, N—H...O and O—H...O hydrogen bonds. 2′-Deoxyguanosine molecules are linked to each other and to the two dimethyl sulfoxide solvent molecules by hydrogen bonding.","source":"DOAJ","year":2023,"language":"","subjects":["Crystallography"],"doi":"10.1107/S2056989023007405","url":"http://scripts.iucr.org/cgi-bin/paper?S2056989023007405","is_open_access":true,"published_at":"","score":67},{"id":"doaj_10.3390/cryst13060925","title":"Advances in Photovoltaic Materials and Devices","authors":[{"name":"Nicolò Lago"}],"abstract":"Over the last few years, we have witnessed a formidable increase in the public sensitivity toward more sustainable lifestyle choices, with more and more people realizing the importance of preserving the Earth’s natural resources [...]","source":"DOAJ","year":2023,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst13060925","url":"https://www.mdpi.com/2073-4352/13/6/925","is_open_access":true,"published_at":"","score":67},{"id":"doaj_10.3390/cryst12121726","title":"Applied Potential Effect on ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e-Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e Heterostructure for Generation of Photocurrents under Irradiation","authors":[{"name":"I. Neelakanta Reddy"},{"name":"Veeranjaneya Reddy Lebaka"},{"name":"Suresh V. Chinni"},{"name":"Ramachawolran Gobinath"},{"name":"Jaesool Shim"},{"name":"Cheolho Bai"}],"abstract":"In this study, the performance of ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e-Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e heterostructure was tested for photocurrent generation via photoelectrochemical activity under irradiation. Additionally, the effect of heterostructure photoanode on the structural, optical properties, and charge kinetic behavior of the photoelectrode was investigated. A combination of ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e-Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e nanostructures exhibited an enhanced ability of light absorption compared to that of pristine Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e and ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e samples. For ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e-Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e nanostructures, an electron–hole transfer resistance of 9.41 kΩ was achieved in a 0.1 M KOH electrolyte under irradiation, which is much lower than that of achieved values of pure Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e and ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e nanostructures. The generation of photocurrent density of ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e-Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e photoanode considerably increased in 0.1 M KOH electrolytes under irradiation compared to those of the other samples due to the greater active sites, electronic band structure, absorption capability of photoanode, and considerable improvements in the charge transfer resistance, limiting current density, exchange current density, and Tafel slope. Further, the applied potential showed a strong significant influence on the generation of photocurrent for the synthesized photoelectrodes. At 0.5 V applied potential, the heterostructure showed a maximum and enhanced current density compared to pristine samples. Thus, ZnFe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e-Fe\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e photoanodes were established to be beneficial and stable nanostructures for photoelectrochemical water splitting.","source":"DOAJ","year":2022,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst12121726","url":"https://www.mdpi.com/2073-4352/12/12/1726","is_open_access":true,"published_at":"","score":66},{"id":"doaj_10.3390/cryst11020138","title":"Real Time Predictions of VGF-GaAs Growth Dynamics by LSTM Neural Networks","authors":[{"name":"Natasha Dropka"},{"name":"Stefan Ecklebe"},{"name":"Martin Holena"}],"abstract":"The aim of this study was to assess the aptitude of the recurrent Long Short-Term Memory (LSTM) neural networks for fast and accurate predictions of process dynamics in vertical-gradient-freeze growth of gallium arsenide crystals (VGF-GaAs) using datasets generated by numerical transient simulations. Real time predictions of the temperatures and solid–liquid interface position in GaAs are crucial for control applications and for process visualization, i.e., for generation of digital twins. In the reported study, an LSTM network was trained on 1950 datasets with 2 external inputs and 6 outputs. Based on network performance criteria and training results, LSTMs showed the very accurate predictions of the VGF-GaAs growth process with median root-mean-square-error (RMSE) values of 2 × 10\u003csup\u003e−3\u003c/sup\u003e. This deep learning method achieved a superior predictive accuracy and timeliness compared with more traditional Nonlinear AutoRegressive eXogenous (NARX) recurrent networks.","source":"DOAJ","year":2021,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst11020138","url":"https://www.mdpi.com/2073-4352/11/2/138","is_open_access":true,"published_at":"","score":65},{"id":"doaj_10.3390/cryst11060661","title":"The Investigation on Mid-Far Infrared Nonlinear Crystal AgGaGe\u003csub\u003e5\u003c/sub\u003eSe\u003csub\u003e12\u003c/sub\u003e (AGGSe)","authors":[{"name":"Youbao Ni"},{"name":"Qianqian Hu"},{"name":"Haixin Wu"},{"name":"Weimin Han"},{"name":"Xuezhou Yu"},{"name":"Mingsheng Mao"}],"abstract":"3–5, 8–14 μm mid-far infrared (MF-IR) coherent lights generated by nonlinear optical (NLO) crystals are crucial for many industrial and military applications. AgGaGe\u003csub\u003e5\u003c/sub\u003eSe\u003csub\u003e12\u003c/sub\u003e (AGGSe) is a promising NLO candidate because of its good optical performance. In this paper, the large AGGSe single crystal of 35 mm diameter and 80 mm length was obtained by the seed-aided Bridgman method. The crystalline quality was characterized with X-ray diffraction, rocking curve, transmission spectrum. The FWHM of the (210) peak was about 0.05° and the IR transmission was about 60% (1–10 μm, 6 mm thick). Additionally, it performed well in 8 μm frequency doubling, with a maximum output power of about 41 mW, corresponding to an optical-to-optical conversion efficiency of 3.2%. The laser induced damage threshold (LIDT) value was about 200 MW/cm\u003csup\u003e2\u003c/sup\u003e (1.06 μm, 20 ns, 1 Hz).","source":"DOAJ","year":2021,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst11060661","url":"https://www.mdpi.com/2073-4352/11/6/661","is_open_access":true,"published_at":"","score":65},{"id":"doaj_10.1107/S2056989020002601","title":"Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol","authors":[{"name":"Yassine El Ghallab"},{"name":"Sanae Derfoufi"},{"name":"El Mostafa Ketatni"},{"name":"Mohamed Saadi"},{"name":"Lahcen El Ammari"}],"abstract":"The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-methoxyphenol) with a mixture of nitric acid and sulfuric acid, consists of three independent molecules of similar geometry. Each molecule displays an intramolecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by intermolecular C—H...O hydrogen bonds in addition to π–π stacking interactions between the aromatic rings [centroid–centroid distances = 3.6583 (17)–4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H...H (39.6%), O...H/H...O (37.7%), C...H/H...C (12.5%) and C...C (4%) are the most important contributors towards the crystal packing.","source":"DOAJ","year":2020,"language":"","subjects":["Crystallography"],"doi":"10.1107/S2056989020002601","url":"http://scripts.iucr.org/cgi-bin/paper?S2056989020002601","is_open_access":true,"published_at":"","score":64},{"id":"doaj_10.3390/cryst10121122","title":"Uranyl Nitrates: By-Products of the Synthetic Experiments or Key Indicators of the Reaction Progress?","authors":[{"name":"Vladislav V. Gurzhiy"},{"name":"Olga S. Tyumentseva"},{"name":"Ilya V. Kornyakov"}],"abstract":"Six novel uranyl nitrate compounds K\u003csub\u003e3\u003c/sub\u003e[(UO\u003csub\u003e2\u003c/sub\u003e)(NO\u003csub\u003e3\u003c/sub\u003e)Cl\u003csub\u003e3\u003c/sub\u003e](NO\u003csub\u003e3\u003c/sub\u003e) (\u003cb\u003e1\u003c/b\u003e, \u003cb\u003e2\u003c/b\u003e), α-Cs\u003csub\u003e2\u003c/sub\u003e[(UO\u003csub\u003e2\u003c/sub\u003e)(NO\u003csub\u003e3\u003c/sub\u003e)Cl\u003csub\u003e3\u003c/sub\u003e] (\u003cb\u003e3\u003c/b\u003e), [(UO\u003csub\u003e2\u003c/sub\u003e)(NO\u003csub\u003e3\u003c/sub\u003e)\u003csub\u003e2\u003c/sub\u003e(H\u003csub\u003e2\u003c/sub\u003eO)\u003csub\u003e2\u003c/sub\u003e][(CH\u003csub\u003e3\u003c/sub\u003eNH\u003csub\u003e3\u003c/sub\u003e)\u003csub\u003e2\u003c/sub\u003e(NO\u003csub\u003e3\u003c/sub\u003e)\u003csub\u003e2\u003c/sub\u003e] (\u003cb\u003e4\u003c/b\u003e), Cs\u003csub\u003e2\u003c/sub\u003e[(UO\u003csub\u003e2\u003c/sub\u003e)(NO\u003csub\u003e3\u003c/sub\u003e)\u003csub\u003e4\u003c/sub\u003e] (\u003cb\u003e5\u003c/b\u003e), and [(UO\u003csub\u003e2\u003c/sub\u003e)\u003csub\u003e2\u003c/sub\u003e(OH)\u003csub\u003e2\u003c/sub\u003e(NO\u003csub\u003e3\u003c/sub\u003e)\u003csub\u003e2\u003c/sub\u003e(H\u003csub\u003e2\u003c/sub\u003eO)\u003csub\u003e3\u003c/sub\u003e](H\u003csub\u003e2\u003c/sub\u003eO) (\u003cb\u003e6\u003c/b\u003e) have been prepared from aqueous solutions. Their structures were analyzed using single-crystal X-ray diffraction technique. Structural studies have shown that the crystals of \u003cb\u003e1\u003c/b\u003e and \u003cb\u003e2\u003c/b\u003e are isotypic but differ in the distortion at the counter ion’s sites. The crystal of \u003cb\u003e3\u003c/b\u003e is a low-temperature polymorph modification of the recently studied compound. The crystal structure of \u003cb\u003e4\u003c/b\u003e is composed of uranyl-dinitrate-dihydrate and methylamine-nitrate electroneutral complexes linked through the system of H-bonds. The crystal structure of \u003cb\u003e5\u003c/b\u003e is based on the finite [(UO\u003csub\u003e2\u003c/sub\u003e)(NO\u003csub\u003e3\u003c/sub\u003e)\u003csub\u003e4\u003c/sub\u003e]\u003csup\u003e2−\u003c/sup\u003e clusters that are arranged in pseudo-chained complexes extended along [100] and are arranged according to a hexagonal packing or rods. The crystal of \u003cb\u003e6\u003c/b\u003e is also a novel polymorph modification of previously studied compound, the structure of which is based on the very rare topological type of the finite clusters. Nowadays, uranyl nitrate finite clusters of nine various topological types are known. We give herein a short review of their topological features and relationships. Crystallization of uranyl nitrates usually occurs when all other competitive anions in the system have already formed crystalline phases, or the reaction of reagents have slowed down or even stopped. Thus it is suggested that crystallization of uranyl nitrates can be used as a key indicator of the reaction progress, which points to the necessity of the initial concentrations of reagents correction, or to the replacement of reagents and adjustment of the thermodynamic (P,T) parameters of the synthesis.","source":"DOAJ","year":2020,"language":"","subjects":["Crystallography"],"doi":"10.3390/cryst10121122","url":"https://www.mdpi.com/2073-4352/10/12/1122","is_open_access":true,"published_at":"","score":64},{"id":"crossref_10.5772/intechopen.84273","title":"Crystallography of Precipitates in Metals and Alloys: (2) Impact of Crystallography on Precipitation Hardening","authors":[{"name":"Yoshitaka Matsukawa"}],"abstract":"","source":"CrossRef","year":2019,"language":"en","subjects":null,"doi":"10.5772/intechopen.84273","url":"https://doi.org/10.5772/intechopen.84273","is_open_access":true,"citations":4,"published_at":"","score":63.12},{"id":"crossref_10.5772/intechopen.82693","title":"Crystallography of Precipitates in Metals and Alloys: (1) Analysis of Crystallography","authors":[{"name":"Yoshitaka Matsukawa"}],"abstract":"","source":"CrossRef","year":2019,"language":"en","subjects":null,"doi":"10.5772/intechopen.82693","url":"https://doi.org/10.5772/intechopen.82693","is_open_access":true,"citations":1,"published_at":"","score":63.03},{"id":"crossref_10.5772/intechopen.83613","title":"Introductory Chapter: Crystallography","authors":[{"name":"Takashiro Akitsu"}],"abstract":"","source":"CrossRef","year":2019,"language":"en","subjects":null,"doi":"10.5772/intechopen.83613","url":"https://doi.org/10.5772/intechopen.83613","is_open_access":true,"published_at":"","score":63},{"id":"doaj_10.1107/S2052252516018315","title":"Raw diffraction data preservation and reuse: overview, update on practicalities and metadata requirements","authors":[{"name":"Loes M. J. Kroon-Batenburg"},{"name":"John R. Helliwell"},{"name":"Brian McMahon"},{"name":"Thomas C. Terwilliger"}],"abstract":"A topical review is presented of the rapidly developing interest in and storage options for the preservation and reuse of raw data within the scientific domain of the IUCr and its Commissions, each of which operates within a great diversity of instrumentation. A résumé is included of the case for raw diffraction data deposition. An overall context is set by highlighting the initiatives of science policy makers towards an `Open Science' model within which crystallographers will increasingly work in the future; this will bring new funding opportunities but also new codes of procedure within open science frameworks. Skills education and training for crystallographers will need to be expanded. Overall, there are now the means and the organization for the preservation of raw crystallographic diffraction data via different types of archive, such as at universities, discipline-specific repositories (Integrated Resource for Reproducibility in Macromolecular Crystallography, Structural Biology Data Grid), general public data repositories (Zenodo, ResearchGate) and centralized neutron and X-ray facilities. Formulation of improved metadata descriptors for the raw data types of each of the IUCr Commissions is in progress; some detailed examples are provided. A number of specific case studies are presented, including an example research thread that provides complete open access to raw data.","source":"DOAJ","year":2017,"language":"","subjects":["Crystallography"],"doi":"10.1107/S2052252516018315","url":"http://scripts.iucr.org/cgi-bin/paper?S2052252516018315","is_open_access":true,"published_at":"","score":61},{"id":"doaj_10.1107/S2056989015001905","title":"Crystal structure of catena-poly[silver(I)-μ-l-tyrosinato-κ2O:N]","authors":[{"name":"Aqsa Yousaf"},{"name":"Muhammad Nawaz Tahir"},{"name":"Abdul Rauf"},{"name":"Shafique Ahmad Awan"},{"name":"Saeed Ahmad"}],"abstract":"The title compound, [Ag(C9H10NO3)]n, is a polymeric silver(I) complex of l-tyrosine. The AgI atom is connected to N and O atoms of two different l-tyrosine ligands in an almost linear arrangement, with an Ni—Ag—O1 bond angle of 173.4 (2)° [symmetry code: (i) x + 1, y, z]. The Ag—Ni and Ag—O bond lengths are 2.156 (5) and 2.162 (4) Å, respectively. The polymeric chains extend along the crystallographic a axis. Strong hydrogen bonds of the N—H...O and O—H...O types and additional C—H...O interactions connect these chains into a double-layer polymeric network in the ab plane.","source":"DOAJ","year":2015,"language":"","subjects":["Crystallography"],"doi":"10.1107/S2056989015001905","url":"http://scripts.iucr.org/cgi-bin/paper?S2056989015001905","is_open_access":true,"published_at":"","score":59},{"id":"doaj_10.1107/S1600536813034879","title":"(E)-N′-[4-(Dimethylamino)benzylidene]-2-(4-methylphenoxy)acetohydrazide","authors":[{"name":"M. K. Usha"},{"name":"S. Madan Kumar"},{"name":"Nitinchandra"},{"name":"B. Kalluraya"},{"name":"N. K. Lokanath"},{"name":"D. Revannasiddaiah"}],"abstract":"In the title compound, C18H21N3O2, the dihedral angle between the benzene rings is 68.85 (11)°. In the crystal, the molecules are linked by C—H...O and N—H...O hydrogen bonds, as well as weak C—H...π contacts, forming a three-dimensional supramolecular architecture.","source":"DOAJ","year":2014,"language":"","subjects":["Crystallography"],"doi":"10.1107/S1600536813034879","url":"http://scripts.iucr.org/cgi-bin/paper?S1600536813034879","is_open_access":true,"published_at":"","score":58},{"id":"doaj_10.1107/S1600536813017741","title":"4-Fluoro-N-[(E)-3,4,5-trimethoxybenzylidene]aniline","authors":[{"name":"Jiban Podder"},{"name":"Shibu M. Eappen"},{"name":"S. Kalainathan"},{"name":"R. K. Balachandar"}],"abstract":"The title compound, C16H16FNO3, exists in a trans configuration with respect to the C=N bond [1.258\u0026#8197;(2)\u0026#8197;\u0026#197;]. The central methoxy O atom deviates from the plane of the attached benzene ring by 0.0911\u0026#8197;(14)\u0026#8197;\u0026#197;. The dihedral angle between the aromatic rings is 47.58\u0026#8197;(11)\u0026#176;. The crystal structure features C\u0026#8212;H...N and C\u0026#8212;H...O interactions.","source":"DOAJ","year":2013,"language":"","subjects":["Crystallography"],"doi":"10.1107/S1600536813017741","url":"http://scripts.iucr.org/cgi-bin/paper?S1600536813017741","is_open_access":true,"published_at":"","score":57},{"id":"doaj_10.1107/S1600536811051105","title":"1,1-Dimethylbiguanidium(2+) dinitrate","authors":[{"name":"Michaela Fridrichov\u0026amp;#225;"},{"name":"Ivana C\u0026amp;#237;sa\u0026amp;#345;ov\u0026amp;#225;"},{"name":"Ivan N\u0026amp;#283;mec"}],"abstract":"In the crystal structure of the title compound, C4H13N52+\u0026amp;#183;2NO3\u0026amp;#8722;, the main intermolecular interactions are the N\u0026amp;#8212;H...O hydrogen bonds between the cationic amino groups and the O atoms of the nitrate ions. All amino H atoms and nitrate O atoms are involved in the three-dimensional hydrogen-bond network. There are two graph-set motifs R22(8), which include the amino groups connected to the N atoms in the biguanide 3-, 4- and 5-positions, and the O atoms of a nitrate ion. They are extended along the a axis. An O atom of the second nitrate ion is involved in a graph-set motif C(4) that is a part of a helix-like N\u0026amp;#8212;H...O...H\u0026amp;#8212;N\u0026amp;#8212;H...O... chain oriented along the b axis. There are also two weak C\u0026amp;#8212;H...O interactions in the crystal structure.","source":"DOAJ","year":2012,"language":"","subjects":["Crystallography"],"doi":"10.1107/S1600536811051105","url":"http://scripts.iucr.org/cgi-bin/paper?S1600536811051105","is_open_access":true,"published_at":"","score":56},{"id":"doaj_10.1107/S1600536812022118","title":"(Z)-3-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one","authors":[{"name":"Xin-Mei Peng"},{"name":"Ben-Tao Yin"},{"name":"Cheng-He Zhou"}],"abstract":"The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent molecules. In each molecule, the C=C bond has a cis conformation with respect to the triazole and chlorophenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chlorophenyl benzene rings, respectively, are 20.10\u0026amp;#8197;(14) and 73.22\u0026amp;#8197;(15), 25.31\u0026amp;#8197;(15) and 84.44\u0026amp;#8197;(15), and 16.44\u0026amp;#8197;(13) and 61.72\u0026amp;#8197;(14)\u0026amp;#176; in the three molecules while the dihedral angles between the benzene rings are 66.54\u0026amp;#8197;(13), 85.82\u0026amp;#8197;(12) and 58.37\u0026amp;#8197;(12)\u0026amp;#176;.","source":"DOAJ","year":2012,"language":"","subjects":["Crystallography"],"doi":"10.1107/S1600536812022118","url":"http://scripts.iucr.org/cgi-bin/paper?S1600536812022118","is_open_access":true,"published_at":"","score":56},{"id":"doaj_10.1107/S1600536812015498","title":"(E)-1-(2,4-Dimethylquinolin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one","authors":[{"name":"R. Prasath"},{"name":"P. Bhavana"},{"name":"Ray J. Butcher"}],"abstract":"In the title compound, C21H19NO, there are two molecules in the asymmetric unit (Z\u0026amp;#8242; = 2). There are \u0026amp;#960;\u0026amp;#8211;\u0026amp;#960; interactions between these two molecules [centroid\u0026amp;#8211;centroid distance = 3.678\u0026amp;#8197;(2)\u0026amp;#8197;\u0026amp;#197;], as well as a weak C\u0026amp;#8212;H...O interaction. The conformation adopted by the two molecules is such that the quinoline mean plane and the benzene ring are almost perpendicular [89.04\u0026amp;#8197;(5) and 76.89\u0026amp;#8197;(4)\u0026amp;#176;]. In each molecule, the methyl group of the tolyl ring is disordered over two conformations, with occupancy ratios of 0.56\u0026amp;#8197;(3):0.44\u0026amp;#8197;(3) and 0.65\u0026amp;#8197;(3):0.35\u0026amp;#8197;(3).","source":"DOAJ","year":2012,"language":"","subjects":["Crystallography"],"doi":"10.1107/S1600536812015498","url":"http://scripts.iucr.org/cgi-bin/paper?S1600536812015498","is_open_access":true,"published_at":"","score":56}],"total":135720,"page":1,"page_size":20,"sources":["DOAJ","CrossRef"],"query":"Crystallography"}