Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.

ABSTRACT: In the title mol-ecular salt, C9H10N5+·C7H7O3S-, the asymmetric unit consists of a 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl-benzene-sulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of inter-molecular N-H⋯O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R22(8) graph-set notation. The inversion-related mol-ecules are further linked by four N-H⋯O inter-molecular inter-actions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R22(8), R42(8) and R22(8) ring motifs. The centrosymmetrically paired cations form R22(8) ring motifs through base-pairing via N-H⋯N hydrogen bonds. In addition, another R33(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N-H⋯O hydrogen bonds. The crystal structure also features weak S=O⋯π and π-π inter-actions. Hirshfeld surface and fingerprint plots were employed in order to further study the inter-molecular inter-actions.

SUBMITTER: Sangeetha R 

PROVIDER: S-EPMC6072993 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature