Information card for entry 7242093

Structure parameters

• Formula: C17 H33 Br N2
• Calculated formula: C17 H33 Br N2
• SMILES: [Br-].n1(CCCCCCCCCCCC)c([n+](C)cc1)C
• Title of publication: Developing design tools for introducing and tuning structural order in ionic liquids
• Authors of publication: Renier, Olivier; Bousrez, Guillaume; Yang, Mei; Hölter, Milena; Mallick, Bert; Smetana, Volodymyr; Mudring, Anja-Verena
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1785 - 1795
• a: 22.453 ± 0.0013 Å
• b: 8.5697 ± 0.0005 Å
• c: 10.2184 ± 0.0007 Å
• α: 90°
• β: 91.87 ± 0.002°
• γ: 90°
• Cell volume: 1965.1 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No