Information card for entry 7051512

Structure parameters

• Common name: 1-ethyl-3-methyl-4-nitroimidazolium triflate
• Formula: C7 H10 F3 N3 O5 S
• Calculated formula: C7 H10 F3 N3 O5 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O=N(=O)c1[n+](cn(c1)CC)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: 9.872 ± 0.002 Å
• b: 12.839 ± 0.003 Å
• c: 9.5949 ± 0.0019 Å
• α: 90°
• β: 96.63 ± 0.004°
• γ: 90°
• Cell volume: 1208 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No