Systematic studies of general structural characteristics of organic molecular crystals and prediction of their structures

Kuleshova LN; Hofmann DWM; Antipin MY

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Systematic studies of general structural characteristics of organic molecular crystals and prediction of their structures

机译：系统研究有机分子晶体的一般结构特征及其结构预测

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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. (c) 2005 Pleiades Publishing, Inc.

机译：已开发出一种用于构造晶体的非中心对称（极性）堆积的策略，这对于晶体的许多重要物理特性的表现是必不可少的。该策略基于对许多有机分子结构的成对中心和非中心对称多态性修饰对的一般结构特征的系统研究中获得的数据的分析。根据剑桥结构数据库中信息的自动统计搜索方法（数据挖掘），根据潜在函数设计了一种预测此类装填的算法。（c）2005年Pleiades Publishing，Inc.

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《Crystallography reports》 |2005年第2期|共10页
作者
Kuleshova LN; Hofmann DWM; Antipin MY;
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正文语种 eng
中图分类晶体学;
关键词
ACENTRIC POLYMORPHIC PAIRS; HYDROGEN-BOND PATTERNS; GRAPH-SET ANALYSIS; PACKING; FEATURES; DATABASE; DENSITY; DESIGN;

机译：中心多态对;氢键型;图集分析;包装;特征;数据库;密度;设计;

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1. Systematic studies of general structural characteristics of organic molecular crystals and prediction of their structures [J] . Kuleshova LN, Hofmann DWM, Antipin MY Crystallography reports . 2005,第2期

机译：系统研究有机分子晶体的一般结构特征及其结构预测
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Systematic studies of general structural characteristics of organic molecular crystals and prediction of their structures

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