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

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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.

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Authors and Affiliations

  1. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, ul. Vavilova 28, Moscow, 119991, Russia

    L. N. Kuleshova & M. Yu. Antipin

  2. University of Frankfurt on Main, Marie Curie Str., Frankfurt on Main, D-60439, Germany

    D. W. M. Hofmann

Authors
  1. L. N. Kuleshova
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  2. D. W. M. Hofmann
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  3. M. Yu. Antipin
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__________

Translated from Kristallografiya, Vol. 50, No. 2, 2005, pp. 199–208.

Original Russian Text Copyright © 2005 by Kuleshova, Hofmann, Antipin.

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Kuleshova, L.N., Hofmann, D.W.M. & Antipin, M.Y. Systematic studies of general structural characteristics of organic molecular crystals and prediction of their structures. Crystallogr. Rep. 50, 167–176 (2005). https://doi.org/10.1134/1.1887889

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  • DOI: https://doi.org/10.1134/1.1887889

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