Information card for entry 7051513

Structure parameters

• Common name: 1,2,3 trimethyl-4 nitroimidazolium NTf2
• Formula: C8 H10 F6 N4 O6 S2
• Calculated formula: C8 H10 F6 N4 O6 S2
• SMILES: S(=O)(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=N(=O)c1[n+](c(n(c1)C)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: 8.113 ± 0.002 Å
• b: 12.596 ± 0.004 Å
• c: 17.035 ± 0.005 Å
• α: 70.065 ± 0.005°
• β: 81.042 ± 0.005°
• γ: 77.57 ± 0.005°
• Cell volume: 1591.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No