학술논문
Systematic Studies of General Structural Characteristics of Organic Molecular Crystals and Prediction of Their Structures.
Document Type
Article
Source
Subject
*CRYSTALLOGRAPHY
*SOLIDS
*MOLECULAR structure
*ONLINE data processing
*DATA mining
*POLYMORPHISM (Crystallography)
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Language
ISSN
1063-7745
Abstract
A strategy is developed for constructing noncentrosymmetric (polar) packings of crystals necessary for the manifestation of a number of important physical properties of crystals. The strategy is based on the analysis of the data obtained in the systematic studies of general structural characteristics of pairs of centro- and noncentrosymmetric polymorphic modifications of a number of organic molecular structures. An algorithm for prediction of such packings is designed on the basis of the potential function singled out by the method of automatic statistical search for information (Data Mining) in the Cambridge Structural Database. © 2005 Pleiades Publishing, Inc. [ABSTRACT FROM AUTHOR]