Information card for entry 2224369

Structure parameters

• Chemical name: <i>o</i>-Phenylenediammonium bis(3-carboxy-4-hydroxybenzenesulfonate)
• Formula: C20 H20 N2 O12 S2
• Calculated formula: C20 H20 N2 O12 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1cc([NH3+])c(cc1)[NH3+].c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O
• Title of publication: <i>o</i>-Phenylenediammonium bis(3-carboxy-4-hydroxybenzenesulfonate)
• Authors of publication: Ma, Yun-Sheng; Yang, Wei-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3173
• a: 11.667 ± 0.002 Å
• b: 16.081 ± 0.003 Å
• c: 12.356 ± 0.003 Å
• α: 90°
• β: 105.9 ± 0.03°
• γ: 90°
• Cell volume: 2229.5 ± 0.9 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes