Information card for entry 2215209

Structure parameters

• Chemical name: 2-Methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
• Formula: C11 H16 N2 O8 S
• Calculated formula: C11 H16 N2 O8 S
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1(C)[nH]cc[nH+]1.O.O
• Title of publication: 2-Methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
• Authors of publication: Hou, Hai-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3868 - o3868
• a: 6.905 ± 0.0003 Å
• b: 13.9594 ± 0.0007 Å
• c: 15.6665 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1510.09 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes