Bearing Contacts in the Crystal Structure of 2-(tert-Butyl)-4-Chloro-6-Phenyl-1,3,5-Triazine

The crystal structure of 2-( tert -butyl)-4-chloro-6-phenyl-1,3,5-triazine, which belongs to the very rare structural class Pma 2, Z = 4( m , m ), is studied by the methods of Voronoi–Dirichlet molecular polyhedra (VDP) and Hirshfeld surfaces, and by calculating the energy of intermolecular interact...

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Bibliographic Details
Published in:Moscow University chemistry bulletin 2022-06, Vol.77 (3), p.125-136
Main Authors: Banaru, A. M., Banaru, D. A., Aksenov, S. M.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Coordination numbers
Crystal structure
Crystallography
Dirichlet problem
Symmetry
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Summary:The crystal structure of 2-( tert -butyl)-4-chloro-6-phenyl-1,3,5-triazine, which belongs to the very rare structural class Pma 2, Z = 4( m , m ), is studied by the methods of Voronoi–Dirichlet molecular polyhedra (VDP) and Hirshfeld surfaces, and by calculating the energy of intermolecular interactions in the atom–atom approximation. The structure is an MDO polytype with partial symmetry operation PO( n 2, r ) between two symmetrically independent molecules. Structural modifications 1 and 2 are generated, in which the partial symmetry operation becomes a crystallographic one. Networks of bearing contacts are derived in all the structures, and their topological types and coordination numbers are discussed.
ISSN:0027-1314
1935-0260
DOI:10.3103/S0027131422030038