Information card for entry 2012103

Structure parameters

• Common name: melaminium di-p-phenolsulfonate dihydrate
• Chemical name: 2,4,6-triamino-1,3,5-triazine-1,3-diium bis(4-hydroxybenzenesulfonate) dihydrate
• Formula: C15 H22 N6 O10 S2
• Calculated formula: C15 H22 N6 O10 S2
• SMILES: c1(ccc(cc1)O)S(=O)(=O)[O-].c1([nH+]c([nH+]c(n1)N)N)N.O.c1(ccc(cc1)O)S(=O)(=O)[O-].O
• Title of publication: Melaminium bis(4-hydroxybenzenesulfonate) dihydrate
• Authors of publication: Jan Janczak; Genivaldo Julio Perpétuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 873 - 875
• a: 26.625 ± 0.005 Å
• b: 7.863 ± 0.002 Å
• c: 10.23 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes