Information card for entry 4125176

Structure parameters

• Formula: C20 H35 F3 N4 O2 S
• Calculated formula: C20 H35 F3 N4 O2 S
• SMILES: S(=O)([O-])(C(F)(F)F)=NC#N.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: 5.424 ± 0.0001 Å
• b: 9.1759 ± 0.0002 Å
• c: 23.7616 ± 0.0005 Å
• α: 88.7 ± 0.001°
• β: 83.798 ± 0.001°
• γ: 83.935 ± 0.001°
• Cell volume: 1169.04 ± 0.04 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: 0.0352
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No