Information card for entry 7053738

Structure parameters

• Common name: 1-Methyl-4-cyanopyridinium methylsulfate
• Chemical name: 1-Methyl-4-cyanopyridinium methylsulfate
• Formula: C8 H10 N2 O4 S
• Calculated formula: C8 H10 N2 O4 S
• SMILES: N#Cc1cc[n+](cc1)C.S(=O)(=O)(OC)[O-]
• 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: 19.4965 ± 0.0015 Å
• b: 8.5428 ± 0.0007 Å
• c: 6.2274 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1037.2 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No