Information card for entry 2219655

Structure parameters

• Common name: 4,4'-Methylenediphenylammonium bis(5-sulfonatosalicylate) monohydrate
• Chemical name: 4,4'-Methylenedianilinium bis(3-carboxy-4-hydroxybenzenesulfonate) monohydrate
• Formula: C27 H28 N2 O13 S2
• Calculated formula: C27 H28 N2 O13 S2
• SMILES: c1(ccc(cc1)Cc1ccc(cc1)[NH3+])[NH3+].c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O
• Title of publication: 4,4'-Methylenedianilinium bis(3-carboxy-4-hydroxybenzenesulfonate) monohydrate
• Authors of publication: Du, Guihuan; Liu, Zuli; Chu, Qian; Li, Zhen; Zhang, Suming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1947 - o1948
• a: 5.8769 ± 0.0001 Å
• b: 18.8659 ± 0.0003 Å
• c: 12.9864 ± 0.0002 Å
• α: 90°
• β: 94.668 ± 0.001°
• γ: 90°
• Cell volume: 1435.07 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes