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(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.

中文翻译：

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2-(tert-Butyl)-4-Chloro-6-Phenyl-1,3,5-Triazine 晶体结构中的轴承触点

摘要

研究了2-(叔丁基)-4-氯-6-苯基-1,3,5-三嗪的晶体结构，它属于非常罕见的结构类别Pma 2, Z = 4( m , m )通过 Voronoi-Dirichlet 分子多面体 (VDP) 和 Hirshfeld 曲面的方法，以及通过计算原子-原子近似中的分子间相互作用的能量。该结构是在两个对称独立分子之间具有部分对称操作PO( n _{2, r} )的MDO多型。结构修改1和2生成，其中部分对称操作变为晶体操作。推导了所有结构的轴承接触网络，并讨论了它们的拓扑类型和配位数。