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Alexander M. Banaru, Daria A. Banaru, Sergey M. Aksenov
Bearing contacts
in the crystal structure of 2-(tert-butyl)-4-chloro-6-phenyl-1,3,5-triazine
Abstract
The crystal
structure of 2-(tert-butyl) -4-chloro-6-phenyl-1,3,5-triazine, belonging to the
very rare structural class Pma2, Z = 4(m, m), was
studied by the methods of Voronoi-Dirichlet molecular polyhedra (VDP),
Hirschfeld surfaces and by calculating the energy of intermolecular interaction
in the atom-atom approximation. The structure is an MDO polytype with a partial
operation of symmetry n2,r between two symmetrically
independent molecules. Structural modifications 1 and 2 were generated, in
which the partial symmetry operation becomes crystallographic. In all the
structures nets of bearing contacts were derived, their topological types and
coordination numbers were discussed.
Key words: crystallographic net, molecular coordination number, bearing
contacts, intermolecular interaction energy, Hirshfeld surface
Copyright (C) Chemistry Dept., Moscow State University, 2002
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