Information card for entry 7053740

Structure parameters

• Chemical name: 1-Methyl-4-cyanopyridinium bis{(trifluoromethyl)sulfonyl}amide
• Formula: C9 H7 F6 N3 O4 S2
• Calculated formula: C9 H7 F6 N3 O4 S2
• SMILES: [n+]1(ccc(C#N)cc1)C.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Ionic liquid characteristics of 1-alkyl-n-cyanopyridinium and 1-alkyl-n-(trifluoromethyl)pyridinium salts
• Authors of publication: Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Reichert, W. Matthew; Seddon, Kenneth R.; Teat, Simon J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 1953
• a: 11.4431 ± 0.0011 Å
• b: 11.8766 ± 0.0011 Å
• c: 12.1955 ± 0.0011 Å
• α: 90°
• β: 114.779 ± 0.002°
• γ: 90°
• Cell volume: 1504.8 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1064
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.3419
• Weighted residual factors for all reflections included in the refinement: 0.3582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.782
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No