Information card for entry 4125177

Structure parameters

• Formula: C20 H35 F6 N3 O4 S2
• Calculated formula: C20 H35 F6 N3 O4 S2
• SMILES: N(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.n1(c[n+](cc1)C)CCCCCCCCCCCCCC
• Title of publication: A New Volume-Based Approach for Predicting Thermophysical Behavior of Ionic Liquids and Ionic Liquid Crystals.
• Authors of publication: Nelyubina, Yulia V.; Shaplov, Alexander S.; Lozinskaya, Elena I.; Buzin, Mikhail I.; Vygodskii, Yakov S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 32
• Pages of publication: 10076 - 10079
• a: 8.0522 ± 0.0004 Å
• b: 13.2016 ± 0.0007 Å
• c: 25.7191 ± 0.0013 Å
• α: 75.731 ± 0.005°
• β: 85.109 ± 0.005°
• γ: 88.052 ± 0.005°
• Cell volume: 2639.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1192
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No