Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium tri-chloro-acetate monohydrate.

ABSTRACT: The asymmetric unit of the title mol-ecular salt, C₄H₈N₅⁺·C₂Cl₃O₂^-·H₂O, 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 R₂²(8) N-H?N bond pairs and are extended into zigzag chains along the c-axis direction, also through similar cyclic R₂²(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 R₂³(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 b-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.

SUBMITTER: Sangeetha R 

PROVIDER: S-EPMC6038629 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature