Information card for entry 2225373

Structure parameters

• Chemical name: 4-[(2,4-Dihydroxybenzylidene)ammonio]benzenesulfonate trihydrate
• Formula: C13 H17 N O8 S
• Calculated formula: C13 H17 N O8 S
• SMILES: S(=O)(=O)([O-])c1ccc(/[NH+]=C/c2c(O)cc(O)cc2)cc1.O.O.O
• Title of publication: 4-[(2,4-Dihydroxybenzylidene)ammonio]benzenesulfonate trihydrate
• Authors of publication: Yeap, Chin Sing; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o580 - o581
• a: 7.7855 ± 0.0001 Å
• b: 9.082 ± 0.0001 Å
• c: 11.8526 ± 0.0002 Å
• α: 70.022 ± 0.001°
• β: 79.271 ± 0.001°
• γ: 76.141 ± 0.001°
• Cell volume: 759.696 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0717
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes