Information card for entry 7051511

Structure parameters

• Common name: 1,3-dimethyl-4-nitroimidazolium methylsulfate
• Formula: C6 H11 N3 O6 S
• Calculated formula: C6 H11 N3 O6 S
• SMILES: S(=O)(=O)(OC)[O-].O=N(=O)c1[n+](cn(c1)C)C
• Title of publication: Strategies toward the design of energetic ionic liquids: nitro- and nitrile-substituted N,N′-dialkylimidazolium salts
• Authors of publication: Katritzky, Alan R.; Yang, Hongfang; Zhang, Dazhi; Kirichenko, Kostyantyn; Smiglak, Marcin; Holbrey, John D.; Reichert, W. Matthew; Rogers, Robin D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 349
• a: 8.366 ± 0.003 Å
• b: 11.036 ± 0.004 Å
• c: 11.379 ± 0.004 Å
• α: 90°
• β: 100.58 ± 0.006°
• γ: 90°
• Cell volume: 1032.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No