Information card for entry 2225307

Structure parameters

• Common name: 1-methylimidazolium-3-propane sulfonate
• Chemical name: 3-(1-Methyl-3-imidazolio)propanesulfonate
• Formula: C7 H12 N2 O3 S
• Calculated formula: C7 H12 N2 O3 S
• SMILES: S(=O)(=O)([O-])CCCn1c[n+](cc1)C
• Title of publication: 3-(1-Methyl-3-imidazolio)propanesulfonate: a precursor to a Brønsted acid ionic liquid
• Authors of publication: Reichert, W. Matthew; Trulove, Paul C.; De Long, Hugh C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o591
• a: 9.8164 ± 0.0004 Å
• b: 11.7421 ± 0.0005 Å
• c: 7.9769 ± 0.0003 Å
• α: 90°
• β: 94.878 ± 0.002°
• γ: 90°
• Cell volume: 916.13 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes