Information card for entry 1550385

Structure parameters

• Chemical name: 1-Methyl-1<i>H</i>-imidazol-3-ium methanesulfonate
• Formula: C5 H10 N2 O3 S
• Calculated formula: C5 H10 N2 O3 S
• SMILES: S(=O)(=O)([O-])C.n1(c[nH+]cc1)C
• Title of publication: 1-Methyl-1<i>H</i>-imidazol-3-ium methanesulfonate
• Authors of publication: Hmissa, Taha; Mathivathanan, Logesh; Thompson, Alexander P.; Mirjafari, Arsalan
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: x181781
• a: 10.1891 ± 0.0005 Å
• b: 7.4627 ± 0.0004 Å
• c: 11.4884 ± 0.0006 Å
• α: 90°
• β: 111.635 ± 0.001°
• γ: 90°
• Cell volume: 812.02 ± 0.07 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes