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

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Abstract

The crystal structure of 2-(tert-butyl)-4-chloro-6-phenyl-1,3,5-triazine, which belongs to the very rare structural class Pma2, 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(n2,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.

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Funding

Polytypes were simulated as part of state assignment no. 121031300090-2. Calculations with use of the ToposPro software package were performed as part of state assignment no. 0137-2019-0014.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, 119991, Moscow, Russia

    A. M. Banaru

  2. Kola Science Center, Russian Academy of Sciences, Apatity, 184209, Russia

    A. M. Banaru & S. M. Aksenov

  3. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, 119991, Moscow, Russia

    D. A. Banaru

Authors
  1. A. M. Banaru
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  2. D. A. Banaru
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  3. S. M. Aksenov
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Contributions

A.M. Banaru developed a theoretical model and calculation methodology and D.A. Banaru carried out calculations; S.M. Aksenov and A.M. Banaru discussed the obtained results; and S.M. Aksenov supervised the study.

Corresponding author

Correspondence to A. M. Banaru.

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The authors declare that they have no conflicts of interest.

Additional information

Translated by O. Kadkin

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Banaru, A.M., Banaru, D.A. & Aksenov, S.M. Bearing Contacts in the Crystal Structure of 2-(tert-Butyl)-4-Chloro-6-Phenyl-1,3,5-Triazine. Moscow Univ. Chem. Bull. 77, 125–136 (2022). https://doi.org/10.3103/S0027131422030038

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  • DOI: https://doi.org/10.3103/S0027131422030038

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