Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate

Abstract

The asymmetric unit of the title molecular salt, C4H8N5+·C2Cl3O2−·H2O, coomprises a 2,4-diamino-6-methyl-1,3,5-triazin-1-ium cation, a trichloroacetate anion and a water molecule 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 molecule. 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 interactions. The water molecule 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 molecule 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 supramolecular structure. A Hirshfeld surface analysis was employed in order to study the intermolecular interactions.

Keywords

• crystal structure
• triazinium cation
• trichloroacetate anion
• three-dimensional hydrogen-bonded supramolecular framework
• Hirshfeld surface analysis