Information card for entry 2215580

Structure parameters

• Chemical name: Imidazolium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C10 H10 N2 O6 S
• Calculated formula: C10 H10 N2 O6 S
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1[nH]cc[nH+]1
• Title of publication: Imidazolium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Yang, De-jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4038 - o4038
• a: 6.9486 ± 0.0005 Å
• b: 14.5898 ± 0.0011 Å
• c: 12.0504 ± 0.0009 Å
• α: 90°
• β: 104.22 ± 0.001°
• γ: 90°
• Cell volume: 1184.22 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes