Information card for entry 2016421

Structure parameters

• Chemical name: 5-methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C11 H12 N2 O6 S
• Calculated formula: C11 H12 N2 O6 S
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1[nH]c(c[nH+]1)C
• Title of publication: Three-dimensional networks in 5-methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate and bis(5-methylimidazolium) 3-carboxylato-4-hydroxybenzenesulfonate
• Authors of publication: Meng, Xiang-Gao; Xiao, Yi-Long; Wang, Zi-Liang; Liu, Chang-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o53 - o57
• a: 13.2702 ± 0.0006 Å
• b: 14.993 ± 0.0007 Å
• c: 14.0947 ± 0.0007 Å
• α: 90°
• β: 115.471 ± 0.001°
• γ: 90°
• Cell volume: 2531.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes