Information card for entry 7205034

Structure parameters

• Common name: 1,3-dimethylimidazolium methylsulphate
• Formula: C6 H12 N2 O4 S
• Calculated formula: C6 H12 N2 O4 S
• SMILES: S(=O)(=O)(OC)[O-].n1(C)c[n+](C)cc1
• Title of publication: Efficient, halide free synthesis of new, low cost ionic liquids: 1,3-dialkylimidazolium salts containing methyl- and ethyl-sulfate anions
• Authors of publication: Holbrey, John D.; Reichert, W. Matthew; Swatloski, Richard P.; Broker, Grant A.; Pitner, William R.; Seddon, Kenneth R.; Rogers, Robin D.
• Journal of publication: Green Chemistry
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 407
• a: 6.2418 ± 0.0016 Å
• b: 9.747 ± 0.002 Å
• c: 15.951 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 970.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No