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A. M. Banaru, S. M. Aksenov, D. A. Banaru
Critical molecular coordination numbers in
the structural class P21/c, Z = 4(1)
Abstract
The net of intermolecular contacts in an
organic crystal contains a finite set of strong contacts sufficient to form the
net. These contacts form a subnet called the critical one. The critical nets of
4249 homomolecular monosystemic crystal structures of compounds CxHyOz
in the most widespread structural class among “supergiants” P21/c,
Z = 4(1) have been investigated. The coordination numbers and the
topology of critical nets were analyzed and the prevailing topological types
(dia, bnn, pcu, sqp, etc.) were identified. It was found that in 92% of cases
the critical net displays parsimony having n + Δ (Δ = 0–2) of symmetrically independent
contacts, where n is the minimal allowable number.
Key words: coordination number,
intermolecular interaction energy, crystallographic net, Voronoi-Dirichlet
polyhedron.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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