Information card for entry 2212582

Structure parameters

• Chemical name: benzimidazolium 2-carboxy-4-hydroxybenzenesulfonate trihydrate
• Formula: C14 H18 N2 O9 S
• Calculated formula: C14 H18 N2 O9 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.[nH]1c[nH+]c2c1cccc2.O.O.O
• Title of publication: Benzimidazolium 2-carboxy-4-hydroxybenzenesulfonate trihydrate
• Authors of publication: Wang, Zi-Liang; Wei, Lin-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1448 - o1449
• a: 13.8416 ± 0.0012 Å
• b: 7.4582 ± 0.0006 Å
• c: 16.9 ± 0.0014 Å
• α: 90°
• β: 104.481 ± 0.001°
• γ: 90°
• Cell volume: 1689.2 ± 0.2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes