Information card for entry 2222140

Structure parameters

• Chemical name: Bis(5,6-dicarboxybenzimidazolium) sulfate monohydrate
• Formula: C18 H16 N4 O13 S
• Calculated formula: C18 H16 N4 O13 S
• SMILES: C(=O)(c1c(C(=O)O)cc2c(c1)[nH]c[nH+]2)O.O=S(=O)([O-])[O-].O.C(=O)(c1cc2c(cc1C(=O)O)[nH+]c[nH]2)O
• Title of publication: Bis(5,6-dicarboxybenzimidazolium) sulfate monohydrate
• Authors of publication: Cui, Yue; Gao, Qian; Zhang, Chao-Yan; Xie, Ya-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1335
• a: 14.691 ± 0.003 Å
• b: 7.7968 ± 0.0017 Å
• c: 17.983 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2059.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes