Information card for entry 7212166

Structure parameters

• Formula: C21 H19 F6 N3 O4 S2
• Calculated formula: C21 H19 F6 N3 O4 S2
• SMILES: [n+]1(ccc(cc1)C#N)CC.N(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1(cccc2ccccc12)C
• Title of publication: Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.
• Authors of publication: Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1842 - 1853
• a: 10.8851 ± 0.0013 Å
• b: 15.9998 ± 0.0019 Å
• c: 13.8814 ± 0.0017 Å
• α: 90°
• β: 91.766 ± 0.003°
• γ: 90°
• Cell volume: 2416.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2094
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No