Sangeetha Ramalingam, Balasubramani Kasthuri, Thanigaimani Kaliyaperumal, Jose Kavitha Savaridasson
Department of Chemistry, Governemnt Arts College (Autonomous), Karur 639 005, Tamil Nadu, India.
Department of Chemistry, Government Arts College, Thiruchirappalli 620 022, Tamil Nadu, India.
Acta Crystallogr E Crystallogr Commun. 2018 Jun 12;74(Pt 7):944-948. doi: 10.1107/S2056989018008307. eCollection 2018 Jul 1.
The asymmetric unit of the title mol-ecular salt, CHN·CClO·HO, coomprises a 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium cation, a tri-chloro-acetate anion and a water mol-ecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom of the anion, which also acts as a hydrogen-atom acceptor with the water mol-ecule. The cations form centrosymmetric dimeric units through (8) N-H⋯N bond pairs and are extended into zigzag chains along the -axis direction, also through similar cyclic (8) dual N-H⋯N hydrogen-bonding inter-actions. The water mol-ecule acts as a dual acceptor forming N-H⋯O hydrogen bonds between the amine groups of the cations, forming cyclic (8) motifs. The second H atom of the water mol-ecule also acts as a donor in an O-H⋯O hydrogen bond with the second carboxyl O atom, linking the chains along the -axis direction. These interactions give rise to an overall three-dimensional supra-molecular structure. A Hirshfeld surface analysis was employed in order to study the inter-molecular inter-actions.
标题分子盐CHN·CClO·HO的不对称单元包含一个2,4-二氨基-6-甲基-1,3,5-三嗪-1-鎓阳离子、一个三氯乙酸根阴离子和一个溶剂化水分子。阳离子的质子化N原子与阴离子的羧基O原子形成氢键，该羧基O原子还作为水分子的氢原子受体。阳离子通过（8）N-H⋯N键对形成中心对称的二聚体单元，并沿轴方向延伸成锯齿链，同样通过类似的环状（8）双N-H⋯N氢键相互作用。水分子作为双受体，在阳离子的胺基之间形成N-H⋯O氢键，形成环状（8）基序。水分子的第二个H原子在与第二个羧基O原子的O-H⋯O氢键中也作为供体，沿轴方向连接各链。这些相互作用产生了整体的三维超分子结构。为了研究分子间相互作用，采用了 Hirshfeld 表面分析。
