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ZORKII STRUCTURAL CLASSES AND CRITICAL TOPOLOGY OF MOLECULAR CRYSTALS

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Abstract

A net of intermolecular contacts in organic crystals contains a finite number of strong contacts sufficient for the net formation. These contacts constitute a subnet referred to as the critical net. Critical nets of 1754 crystalline hydrocarbons in six most common structural classes (supergiants) are studied. Coordination numbers and the critical net topology are analyzed, the predominant topological types (dia, pcu, hex, bnn, etc.) are revealed. The critical net is found to be quite economical in 95% cases and containing n + Δ (Δ = 0-2) symmetrically independent contacts, where n is their minimal possible number.

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  1. Lomonosov Moscow State University, Moscow, Russia

    A. M. Banaru

  2. Vernadsky Institute of Geochemistry and Analytical Chemistry of Russian Academy of Sciences, Moscow, Russia

    D. A. Banaru

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Banaru, A.M., Banaru, D.A. ZORKII STRUCTURAL CLASSES AND CRITICAL TOPOLOGY OF MOLECULAR CRYSTALS. J Struct Chem 61, 1485–1502 (2020). https://doi.org/10.1134/S0022476620100017

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