Information card for entry 4125179

Structure parameters

• Formula: C20 H35 N5
• Calculated formula: C20 H35 N5
• SMILES: N#C[N-]C#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: 5.3155 ± 0.0001 Å
• b: 7.3072 ± 0.0002 Å
• c: 27.5134 ± 0.0006 Å
• α: 87.006 ± 0.0011°
• β: 85.0705 ± 0.001°
• γ: 73.2054 ± 0.001°
• Cell volume: 1018.87 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No