Structural phase transition and hydrogen ordering of TlH2PO4 at low temperature [0.03%]
低温度下TlH2PO4的结构相变和氢定序现象
I H Oh,M Merz,S Mattauch et al.
I H Oh et al.
The crystal structure of TlH(2)PO(4) (TDP) has been studied at low temperature. The lattice parameters were derived from high-resolution X-ray powder diffraction in the temperature range between 8 and 300 K. A detailed crystal structure ana...
Modulated corrugations in the crystal structure of the superconductor CaAlSi [0.03%]
钙超导体CaAlSi晶体结构中的调制起伏结构
Karine M Sparta,Ralf Müller,Michael Merz et al.
Karine M Sparta et al.
We report the crystal structure analyses of CaAlSi from single-crystal and powder X-ray diffraction and the existence of two commensurately modulated phases, a sixfold and a fivefold modulated structure. This polymorphism seems to be correl...
Bond analyses of borates from the Inorganic Crystal Structure Database [0.03%]
借用水合物数据库探讨硼酸盐结构中的氢键网络及其拓扑学分类
Daqiu Yu,Dongfeng Xue
Daqiu Yu
Various fundamental building blocks (FBBs) are observed in the crystallographic structures of oxoborates available in the Inorganic Crystal Structure Database, Version 1.3.3 (2004); the occurrence of borate groups with low complexity is dom...
Centrosymmetric and pseudo-centrosymmetric structures refined as non-centrosymmetric [0.03%]
假定中心对称性得出的结构精修及伪中心对称性的研究
H D Flack,G Bernardinelli,D A Clemente et al.
H D Flack et al.
The behaviour of the Flack parameter for centrosymmetric and pseudo-centrosymmetric crystal structures based on crystal structures published as being non-centrosymmetric is presented. It is confirmed for centrosymmetric structures that the ...
I David Brown
I David Brown
There is no unique index that measures the size of the distortion found in a coordination polyhedron because different indices can result in a different ordering depending on the mode of the distortion (i.e. the third and higher moments of ...
Further errors in polymorph identification: furosemide and finasteride [0.03%]
.polymorph识别中的更多错误：呋塞米和非那雄胺
Sohrab Karami,Yang Li,David S Hughes et al.
Sohrab Karami et al.
Reassessment of the reported single-crystal X-ray diffraction characterization of polymorphs of furosemide and finasteride shows that, in each case, incomplete data collections have resulted in the mistaken identification of two forms that ...
Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities [0.03%]
基于实验和理论电子密度的乙基-4,6-二甲基-2-硫代-1,2,3,4-四氢嘧啶-5-羧酸酯的分子和晶体性质
V G Tsirelson,A I Stash,V A Potemkin et al.
V G Tsirelson et al.
The electron density and electronic energy densities in ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate have been studied from accurate X-ray diffraction measurements at 110 K and theoretical single-molecule and perio...
Isomers and polymorphs of (E,E)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes [0.03%]
(反,反)-1,4-双硝基苯基-2,3-二氮杂-1,3-丁二烯的异构体和多晶型物
Christopher Glidewell,John N Low,Janet M S Skakle et al.
Christopher Glidewell et al.
The structures of five of the possible six isomers of (E,E)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadiene are reported, including two polymorphs of one of the isomers. (E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene, C(14)H(10)N(4)O(4) ...
Nine N-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions [0.03%]
九个N-aryl-2-氯烟酰胺：一维、二维和三维超分子结构
Silvia Cuffini,Christopher Glidewell,John N Low et al.
Silvia Cuffini et al.
Structures are reported here for eight further substituted N-aryl-2-chloronicotinamides, 2-ClC(5)H(3)NCONHC(6)H(4)X-4'. When X = H, compound (I) (C(12)H(9)ClN(2)O), the molecules are linked into sheets by N-H...N, C-H...pi(pyridyl) and C-H....
Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole [0.03%]
一种新型的1-羟基-7-氮杂苯并三唑第二多晶型物的盲晶体结构预测
Harriott Nowell,Christopher S Frampton,Julie Waite et al.
Harriott Nowell et al.
The commercially available peptide coupling reagent 1-hydroxy-7-azabenzotriazole has been shown to crystallize in two polymorphic forms. The two polymorphs differ in their hydrogen-bonding motif, with form I having an R(2)(2)(10) dimer moti...