Using small molecule crystal structure data to obtain information about sulfonamide conformation [0.03%]
利用小分子晶体结构数据获取磺胺类药物构象信息
Andrew Parkin,Anna Collins,Christopher J Gilmore et al.
Andrew Parkin et al.
Understanding the conformations adopted by the sulfonamide group is essential to the understanding of the way that sulfa drugs act upon the body. The relative energies of these conformations in the solid state are estimated from the Cambrid...
A Collins,A Parkin,G Barr et al.
A Collins et al.
Automated cluster analysis is used to examine the conformation and configuration of pyranose sugars. Previous findings on this issue are confirmed, importantly from an analysis that requires no prior knowledge of the significant factors det...
Statistical survey of hydrogen-bond motifs in crystallographic special symmetry positions, and the influence of chirality of molecules in the crystal on the formation of hydrogen-bond ring motifs [0.03%]
晶体点群特殊对称位置中氢键基元的统计调查以及分子的手性对晶体中氢键环基元形成的影响
Sagi Eppel,Joel Bernstein
Sagi Eppel
A statistical survey was carried out to examine the connection between hydrogen-bond ring motifs (synthons) and crystallographic special symmetry positions. In the first part, the probability of common hydrogen-bond ring motifs to occupy sp...
A Meents,B Dittrich,S K J Johnas et al.
A Meents et al.
Experimental electron densities and derived properties have been determined for the two energetic materials CL-20 (3,5,9,11-tetraacetyl-14-oxo-1,3,5,7,9,11-hexaazapentacyclo-[5.5.3.02,6.04,10.08,12]pentadecane), and FOX-7 (1,1-diamino-2,2-d...
Crystal chemistry of mimetite, Pb10(AsO4)6Cl1.48O0.26, and finnemanite, Pb10(AsO3)6Cl2 [0.03%]
榍石和芬南石的晶体化学研究铅砷酸盐氯化合物 Pb10(AsO4)6Cl1.48O0.26 (榍石) 和 Pb10(AsO3)6Cl2 (芬南石)
Tom Baikie,Cristiano Ferraris,Wim T Klooster et al.
Tom Baikie et al.
The crystal chemistries of synthetic mimetite, Pb(10)(As(5+)O(4))(6)(Cl(2 - x)O(x/2)), a neutral apatite, and finnemanite, Pb(10)(As(3+)O(3))(6)Cl(2), a reduced apatite, were characterized using a combination of X-ray powder diffraction, ne...
Structures of the cubic and rhombohedral high-pressure modifications of silicon as packing of the rod-like substructures determined by the algebraic geometry [0.03%]
通过代数几何确定的棒状亚结构堆积而成的立方和斜方柱高压改性硅的结构
V S Kraposhin,A L Talis,V G Kosushkin et al.
V S Kraposhin et al.
Tessellations by generating clusters are proposed for the high-pressure phases BC8 and R8 of silicon. The structures of both high-pressure phases are represented by the parallel packings of rods. The latter are stacks of distorted icosahedr...
Capabilities and limitations of a (3 + d)-dimensional incommensurately modulated structure as a model for the derivation of an extended family of compounds: example of the scheelite-like structures [0.03%]
作为衍生一系列化合物模型的n+(3+d)维非调和结构的能力与局限性：萤石类结构的例子
Alla Arakcheeva,Gervais Chapuis
Alla Arakcheeva
The previously reported incommensurately modulated scheelite-like structure KNd(MoO(4))(2) has been exploited as a natural (3 + 1)-dimensional superspace model to generate the scheelite-like three-dimensional structure family. Although each...
Disorder in Ag7GeSe5I, a superionic conductor: temperature-dependent anharmonic structural study [0.03%]
Ag7GeSe5I（超离子导体）中的无序性：温度相关的非谐结构研究
Stéphanie Albert,Sébastien Pillet,Claude Lecomte et al.
Stéphanie Albert et al.
A temperature-dependent structural investigation of the substituted argyrodite Ag(7)GeSe(5)I has been carried out on a single crystal from 15 to 475 K, in steps of 50 K, and correlated to its conductivity properties. The argyrodite crystall...
Monitoring structural transformations in crystals. 11. Yang photocyclizations--one type of reaction, but diversity of structural changes [0.03%]
晶体结构转变的监测。(十一)杨光环化反应——一类反应多种变化类型
Ilona Turowska-Tyrk,Julia Bakowicz,John R Scheffer
Ilona Turowska-Tyrk
Structural changes proceeding in a crystal during the Yang photocyclization of the salt 6,6-diethyl-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate with (1S)-1-(4-methylphenyl)ethylamine were monitored by means of X-ray structure analysis...
Christian Buchsbaum,Martin U Schmidt
Christian Buchsbaum
Rietveld refinements are generally used to confirm crystal structures solved from powder diffraction data. If the Rietveld refinement converges with low R values and with a smooth difference curve, and the structure looks chemically sensibl...