Information card for entry 4125181

Structure parameters

• Formula: C18 H37 Br N2 O
• Calculated formula: C18 H37 Br N2 O
• SMILES: [Br-].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: 5.315 ± 0.0007 Å
• b: 7.8401 ± 0.0012 Å
• c: 24.302 ± 0.004 Å
• α: 91.377 ± 0.003°
• β: 94.775 ± 0.004°
• γ: 98.629 ± 0.004°
• Cell volume: 997 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No