Information card for entry 7244551

Structure parameters

• Formula: C9 H10 F6 N4 O4 S2
• Calculated formula: C9 H10 F6 N4 O4 S2
• SMILES: S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.n1(C)c([n+](cc1)CC#N)C
• Title of publication: Effect of the cation structure on the properties of homobaric imidazolium ionic liquids
• Authors of publication: Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 13.0861 ± 0.0012 Å
• b: 16.2425 ± 0.0013 Å
• c: 15.1289 ± 0.0014 Å
• α: 90°
• β: 90.599 ± 0.008°
• γ: 90°
• Cell volume: 3215.5 ± 0.5 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.1023
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No