Inorganic structures in space group P3m1; coordinate analysis and systematic prediction of new ferroelectrics [0.03%]
S C Abrahams
S C Abrahams
ICSD Release 2007/1 contains 47 families of inorganic crystal structures, some single-member only, within the 311 entries listed under the polar space group P3m1. Coordinate analysis reveals 12 such families to be candidate ferroelectrics, ...
Incommensurate structure of Ca2Al2O5 at high temperatures--structure investigation and Raman spectroscopy [0.03%]
Biljana Lazic,Hannes Krüger,Volker Kahlenberg et al.
Biljana Lazic et al.
A high-temperature X-ray diffraction study revealed that brownmillerite-type Ca(2)Al(2)O(5) transforms to an incommensurately modulated structure at elevated temperatures. Single crystals of Ca(2)Al(2)O(5) were synthesized in an end-loaded ...
Incommensurate structure of InAl1 - xTixO3 + x/2[x = 0.701 (1)]: comparison between modulated and composite models [0.03%]
P J Bereciartua,F J Zuñiga,T Breczewski
P J Bereciartua
The structure of the monoclinic phase of the compound InAl(1 - x)Ti(x)O(3 + x/2) with x = 0.701 (1) has been analyzed within the (3 + 1)-dimensional superspace formalism. Two different models were refined describing the structure as an inco...
Hydrogen bond strength and bond geometry in cyclic dimers of crystalline carboxylic acids [0.03%]
晶形羧酸环二聚体中的氢键强度及键长几何参数
Angelo Gavezzotti
Angelo Gavezzotti
In a study of 101 crystal structures of carboxylic acids we have observed a clear trend in the difference between the formally single and formally double C-O bond distances, as observed by X-ray diffraction, with a clear-cut distinction bet...
Simon Grabowsky,Manuela Weber,Jürgen Buschmann et al.
Simon Grabowsky et al.
The experimental electron density of ethylene oxide was derived from a multipole refinement of 100 K X-ray data and complemented by density-functional calculations at experimental and optimized geometry. Atomic and bond-topological properti...
Dipolar C[triple-bond]N...C[triple-bond]N interactions in organic crystal structures: database analysis and calculation of interaction energies [0.03%]
有机晶体结构中的偶极CN⋯CN相互作用：数据库分析及相互作用能的计算
Peter A Wood,Simon J Borwick,David J Watkin et al.
Peter A Wood et al.
The Cambridge Structural Database (CSD) has been used to study nonbonded interactions between dipolar cyano groups. The analysis shows that C[triple-bond]N...C[triple-bond]N interactions form in an analogous manner to those involving carbon...
Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments [0.03%]
利胆酸三联体的合成及其结构性质研究：甾体型通道中嵌入间隔片段
Urszula Rychlewska,Beata Warzajtis,Roman Joachimiak et al.
Urszula Rychlewska et al.
Reported in this paper are the syntheses and X-ray investigations of C(2) symmetrical molecular A-B-A triads consisting of two steroid units (lithocholic acid or its methyl ester) joined together by linkers derived from bifunctional molecul...
Monitoring structural transformations in crystals. 12. Course of an intramolecular [4 + 4] photocycloaddition in a crystal [0.03%]
晶体结构变换的监测。12. 晶体内分子[4+4]光环加成反应历程
Elzbieta Trzop,Ilona Turowska-Tyrk
Elzbieta Trzop
Variations in crystal and molecular structures, brought about by the intramolecular [4 + 4] photocycloaddition of bi(anthracene-9,10-dimethylene), were monitored using X-ray diffraction. The cell volume increased by 0.8% until the reaction ...
Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data [0.03%]
基于20K X射线衍射数据的胸腺嘧啶的比较实验电子密度和电子定位函数研究
Christian B Hübschle,Birger Dittrich,Simon Grabowsky et al.
Christian B Hübschle et al.
From a high-resolution X-ray data set (sin theta/lambda = 1.1 A(-1)) measured at 20 K the electron-density distribution of the nucleoside thymidine was derived by a classical multipole refinement and by application of the invariom formalism...
Conformational variability of molecules in different crystal environments: a database study [0.03%]
基于数据库的分子在不同晶格环境中的构象变化性研究
Ze F Weng,W D Sam Motherwell,Frank H Allen et al.
Ze F Weng et al.
A methodology is described for analysing the Cambridge Structural Database (CSD) in terms of molecular conformations. Molecular species that have more than a single occurrence across the complete CSD are identified, either as the sole cryst...