Information card for entry 2218768

Structure parameters

• Chemical name: 1-Hydroxyethyl-2-methyl-5-nitroimidazolium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C13 H15 N3 O9 S
• Calculated formula: C13 H15 N3 O9 S
• Title of publication: 1-Hydroxyethyl-2-methyl-5-nitroimidazolium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Yang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1338 - o1339
• a: 8.8438 ± 0.0003 Å
• b: 13.0249 ± 0.0004 Å
• c: 14.148 ± 0.005 Å
• α: 90°
• β: 100.413 ± 0.001°
• γ: 90°
• Cell volume: 1602.9 ± 0.6 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: 0.0454
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes