Information card for entry 2205604

Structure parameters

• Chemical name: 2,4,6-triamino-1,3,5-triazin-1-ium 4-methylbenzenesulfonate monohydrate
• Formula: C10 H16 N6 O4 S
• Calculated formula: C10 H16 N6 O4 S
• SMILES: c1([nH+]c(nc(n1)N)N)N.c1(ccc(cc1)C)S(=O)(=O)[O-].O
• Title of publication: 2,4,6-Triamino-1,3,5-triazin-1-ium 4-methylbenzenesulfonate monohydrate
• Authors of publication: Li, Xue-Mei; Lu, Li-Ping; Feng, Si-Si; Zhang, Hong-Mei; Qin, Shi-Dong; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o811 - o813
• a: 6.413 ± 0.002 Å
• b: 7.285 ± 0.003 Å
• c: 15.654 ± 0.006 Å
• α: 97.229 ± 0.004°
• β: 92.625 ± 0.004°
• γ: 105.2 ± 0.005°
• Cell volume: 697.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes