Information card for entry 2017860

Structure parameters

• Common name: benzidinium bis(5-sulfonate) dihydrate
• Chemical name: biphenyl-4,4'-diaminium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Formula: C26 H28 N2 O14 S2
• Calculated formula: C26 H28 N2 O14 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1(ccc(cc1)c1ccc(cc1)[NH3+])[NH3+].O.O
• Title of publication: Two three-dimensional networks in two polymorphs of biphenyl-4,4'-diaminium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Authors of publication: Yin, Wen-xing; Huang, Xue-ying; Xu, Xing-man; Meng, Xiang-gao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o508 - o512
• a: 15.1851 ± 0.0003 Å
• b: 18.6584 ± 0.0006 Å
• c: 19.9114 ± 0.0006 Å
• α: 90°
• β: 91.3 ± 0.002°
• γ: 90°
• Cell volume: 5640 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes