On the correlations between the polyhedron eccentricity parameters and the bond-valence sums for the cations with one lone electron pair [0.03%]
关于具有一个孤对电子的阳离子多面体离心参数与键合 valence 总数之间相关性的研究
Vasyl Sidey
Vasyl Sidey
Applicability of the Wang-Liebau polyhedron eccentricity parameter in the bond-valence model [Wang & Liebau (2007). Acta Cryst. B63, 216-228] has been found to be doubtful: the correlations between the values of the polyhedron eccentricity ...
László Fábián,James A Chisholm,Peter T A Galek et al.
László Fábián et al.
A computer program has been developed to survey a set of crystal structures for hydrogen-bond motifs. Possible ring and chain motifs are generated automatically from a user-defined list of interacting molecular fragments and intermolecular ...
Role of the gauche effect and local 1,3-dipole-dipole interactions in stabilizing an unusual conformation of tartarodinitriles [0.03%]
顺式效应和局部1,3-偶极-偶极相互作用在稳定酒石二腈异常构象中的作用
Urszula Rychlewska,Natalia Waścinska,Beata Warzajtis et al.
Urszula Rychlewska et al.
This paper reports the synthesis, X-ray and NMR investigations of chiral and meso dinitriles of tartaric acid (tartarodinitriles) and their O,O'-diacetyl and O,O'-dibenzoyl derivatives. While in chiral tartaric acid its esters and NH amides...
Interaction geometries and energies of hydrogen bonds to C[double bond]O and C[double bond]S acceptors: a comparative study [0.03%]
碳氧双键和碳硫双键受体氢键的相互作用几何形状和能量的比较研究
Peter A Wood,Elna Pidcock,Frank H Allen
Peter A Wood
The occurrence, geometries and energies of hydrogen bonds from N-H and O-H donors to the S acceptors of thiourea derivatives, thioamides and thiones are compared with data for their O analogues - ureas, amides and ketones. Geometrical data ...
Conformational richness and multiple Z' in salt co-crystal of N-methylpiperidine betaine with N-methylpiperidine betaine hexafluorosilicate [0.03%]
含N-甲基派立啶盐的配体共晶中丰富的构象和多个Z'值：N-甲基派立啶双乙酸盐与六氟合硅酸-N-甲基派立啶
Ram Thaimattam,Miroslaw Szafran,Zofia Dega-Szafran et al.
Ram Thaimattam et al.
The co-crystal structure of N-methylpiperidine betaine with N-methylpiperidine betaine hexafluorosilicate represents an unusual case of a salt co-crystal with a high Z' value (3), unexpected conformational variability, and with nearly 50% o...
Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules [0.03%]
利用分子构象转换的无压冰浸法：以1,3-二氧戊环-2-酮为例
Roman Gajda,Andrzej Katrusiak
Roman Gajda
3-Aminopropan-1-ol, NH(2)(CH(2))(3)OH, was pressure-frozen and its structure determined at 0.2, 0.9 and 1.31 GPa by single-crystal X-ray diffraction. The freezing pressure of 0.13 GPa at 296 K was measured by ruby fluorescence in the diamon...
High-pressure structural study of L-alpha-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9 GPa [0.03%]
金刚石对顶砧高压下的L-谷氨酰胺结构研究及氢键作用的Hirshfeld面和图集符号表征（最高压强4.9GPa）
P Lozano-Casal,D R Allan,S Parsons
P Lozano-Casal
The crystal structure of L-alpha-glutamine has been elucidated at room temperature at pressures between 0 and 4.9 GPa by using single-crystal high-pressure X-ray diffraction techniques. The structure is primarily stabilized by five N-H...O ...
D J Goossens,A P Heerdegen,T R Welberry
D J Goossens
Hexamethylenetetramine (HMT, C(6)H(12)N(4), also referred to as urotropin) and azelaic acid [A, HOOC-(CH(2))(7)-COOH] form a co-crystal or adduct (HMTA, also referred to as urotropin azelate) which exhibits several structural phases as a fu...
Special features of intermolecular bonding A...D(A = Si, Ge and D = nucleophile) in crystal structures [0.03%]
晶体结构中A…D（A=Si，Ge和D=亲核试剂）分子间相互作用的特殊性态
Anna V Vologzhanina,Alexander A Korlyukov,Mikhail Yu Antipin
Anna V Vologzhanina
An investigation of the crystal structures of 3346 silicon- and 718 germanium-containing compounds was carried out with a geometrical-topological analysis. The descriptors of inter- and intramolecular contacts A...D are given. Information o...
Order, disorder and structural modulations in Bi-Fe-W-O-Br Sillén-Aurivillius intergrowths [0.03%]
铋铁钨氧溴Sillén-Aurivillius相交生长结构中的有序无序与结构调制
David Avila-Brande,Angel R Landa-Cánovas,L Carlos Otero-Díaz
David Avila-Brande
Transmission electron microscopy observations on a new complex oxybromide with nominal composition Bi(4)Fe(1/3)W(2/3)O(8)Br, heated at high temperature, reveal the transformation of its basic structure yielding two types of crystals. The fi...