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Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate
In the title molecular salt, C(9)H(10)N(5) (+)·C(7)H(7)O(3)S(−), the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and am...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6072993/ https://www.ncbi.nlm.nih.gov/pubmed/30116584 http://dx.doi.org/10.1107/S2056989018010368 |
Sumario: | In the title molecular salt, C(9)H(10)N(5) (+)·C(7)H(7)O(3)S(−), the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate 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 intermolecular N—H⋯O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R (2) (2)(8) graph-set notation. The inversion-related molecules are further linked by four N—H⋯O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R (2) (2)(8), R (4) (2)(8) and R (2) (2)(8) ring motifs. The centrosymmetrically paired cations form R (2) (2)(8) ring motifs through base-pairing via N—H⋯N hydrogen bonds. In addition, another R (3) (3)(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 interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions. |
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