Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides [0.03%]
三氟甲基和氰基取代的N-苯基肉桂酰胺的定量晶体结构分析
Koushik Mandal,Deepak Chopra
Koushik Mandal
A total of nine isomeric trifluoromethyl- and cyano-substituted N-phenylbenzamides were synthesized, by changing the position of the -CF3/-CN groups, from ortho to meta to para on the molecular scaffold, to obtain different isomeric molecul...
Electron density and elastic properties of crystalline [Co(NH3)5NO2]ClNO3: a quantum crystallography study [0.03%]
晶体[Co(NH3)5NO2]ClNO3的电子密度和弹性性质的量子化学研究
Mark Khainovsky,Ekaterina Terekhova,Elena Boldyreva et al.
Mark Khainovsky et al.
Intermolecular interactions in crystalline [Co(NH3)5NO2]ClNO3 are related to macroscopic elastic properties and photomechanical effects accompanying solid-state linkage isomerization in this compound. The electron-density features between a...
Disorder- and magnetism-driven structural changes in Sm2Mn1-xGa6-yGey [0.03%]
由紊乱和磁性驱动的Sm2Mn1-xGa6-yGey中的结构变化
Roman A Khalaniya,Andrei V Mironov,Aleksandr Kulchu et al.
Roman A Khalaniya et al.
The crystal structure of Sm2Mn1-xGa6-yGey has been studied over a wide temperature range (180-430 K) using high-resolution single-crystal X-ray diffraction experiments. The compound belongs to a large family of filled AuCu3-type gallides an...
Sizhuo Yu,Jean Michel Gillet
Sizhuo Yu
This article, written on the occasion of the International Year of Quantum Science and Technology, explores the development of alternative approaches to pure-state N-electron wavefunctions in quantum physics. It focuses on Quantum Crystallo...
A new crystal phase of calcium stannate CaSn2O4(OH)2 and its physico-chemical properties [0.03%]
钙锡酸盐CaSn2O4(OH)2的一种新的晶体相及其物理化学性质
Tatiana V Bogdan,Yurii D Ivakin,Vladimir V Chernyshev et al.
Tatiana V Bogdan et al.
Thermovapour treatment (TVT) of SnO2 and CaO oxides in an autoclave at 673 K leads to the formation of isometric CaSnO3 perovskite-type crystals. TVT at 623 K leads to a previously unknown CaSn2O4(OH)2 phase with lamellar crystals. The stru...
Computational analysis tools for magnetic structures in the Bilbao Crystallographic Server [0.03%]
比利亚奥晶体学服务器中磁结构的计算分析工具
E S Tasci,L Elcoro,J M Perez-Mato et al.
E S Tasci et al.
Magnetic symmetry plays a critical part in the description of magnetic structures and their relations to their paramagnetic parent phases as well as to other magnetic structures through phase transitions. Here, we present the symmetry-based...
Simona Chalupná,Michal Hušák,Jan Čejka et al.
Simona Chalupná et al.
Pharmaceutical solid forms, like salts and cocrystals, play a crucial role in drug formulation. Despite differing mainly by a single hydrogen atom, the regulatory requirements set by the US Food and Drug Administration for these forms vary ...
Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data? [0.03%]
在不收集高阶衍射数据的情况下可能获得合理的实验电子结构吗？
Andrej Hlinčík,Lukáš Bučinský,Martin Breza et al.
Andrej Hlinčík et al.
To study the experimental electronic structure, the exact position of the nonhydrogen atoms in the starting geometry is necessary. In this paper, we compare the results of the experimental electronic structure obtained using the full data s...
Electric charge and salting in/out effects on glucagon's dipole moments and polarizabilities using the GruPol database [0.03%]
电荷和加盐对胰高血糖素的偶极矩及极化率的影响——基于GruPol数据库的研究
Raphael F Ligorio,Rasmus H M Gehle,Leonardo H R Dos Santos et al.
Raphael F Ligorio et al.
This work demonstrates the use of the GruPol database to predict the functional group dipole moments and polarizabilities of glucagon in the presence of NaCl, simulating an electric charge distribution on the protein's backbone. A new featu...
Analytical description of nanowires. III. Regular cross sections for Wurtzite structures. Corrigendum [0.03%]
纳米线的解析描述．第三部分： wurtzite 结构的正交截面。勘误表
Dirk König,Sean C Smith
Dirk König
Corrections to the article by König & Smith [Acta Cryst. (2022), B78, 665-677] are given. Keywords: analyti...