Information card for entry 2016994

Structure parameters

• Chemical name: 2,2'-bisbenzimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) trihydrate
• Formula: C28 H28 N4 O15 S2
• Calculated formula: C28 H28 N4 O15 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1([nH]c2ccccc2[nH+]1)c1[nH]c2c([nH+]1)cccc2.O.O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O
• Title of publication: Three-dimensional networks in the 1:2 organic salts 2,2'-biimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) and 2,2'-bibenzimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) trihydrate
• Authors of publication: Zhou, Chun-Shan; Ding, Li-Li; Zhang, Hang; Cao, Min-Na; Meng, Xiang-Gao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o51 - o53
• a: 25.0519 ± 0.0009 Å
• b: 7.3158 ± 0.0003 Å
• c: 17.0309 ± 0.0006 Å
• α: 90°
• β: 97.553 ± 0.003°
• γ: 90°
• Cell volume: 3094.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes