Information card for entry 4125178

Structure parameters

• Formula: C18 H35 Cl N2 O4
• Calculated formula: C18 H35 Cl N2 O4
• SMILES: Cl(=O)(=O)(=O)[O-].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: 8.4858 ± 0.0003 Å
• b: 56.257 ± 0.002 Å
• c: 8.7349 ± 0.0003 Å
• α: 90°
• β: 97.052 ± 0.002°
• γ: 90°
• Cell volume: 4138.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No