Information card for entry 7051515

Structure parameters

• Common name: 1,3-dimethyl-4,5-dicyanoimidazolium methylsulfate
• Formula: C8 H10 N4 O4 S
• Calculated formula: C8 H7 N4 O4 S
• 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: 8.4703 ± 0.0014 Å
• b: 7.9 ± 0.0013 Å
• c: 8.9145 ± 0.0015 Å
• α: 90°
• β: 111.568 ± 0.003°
• γ: 90°
• Cell volume: 554.75 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No