Information card for entry 2220865

Structure parameters

• Chemical name: 3,3'-(<i>p</i>-Phenylenedimethylene)diimidazol-1-ium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Formula: C28 H30 N4 O14 S2
• Calculated formula: C28 H30 N4 O14 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1(ccc(cc1)Cn1c[nH+]cc1)Cn1cc[nH+]c1.O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O
• Title of publication: 3,3'-(<i>p</i>-Phenylenedimethylene)diimidazol-1-ium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Authors of publication: Peng, Yong-Li; Jia, Li-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o365
• a: 7.9975 ± 0.0006 Å
• b: 8.806 ± 0.0007 Å
• c: 11.2419 ± 0.0008 Å
• α: 90.784 ± 0.001°
• β: 96.656 ± 0.001°
• γ: 97.342 ± 0.001°
• Cell volume: 779.61 ± 0.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes