Information card for entry 7244553

Structure parameters

• Formula: C7 H13 Br N2
• Calculated formula: C7 H13 Br N2
• SMILES: n1(C)c([n+](cc1)CC)C.[Br-]
• Title of publication: Effect of the cation structure on the properties of homobaric imidazolium ionic liquids
• Authors of publication: Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 6.8182 ± 0.0002 Å
• b: 17.0994 ± 0.0006 Å
• c: 8.0181 ± 0.0003 Å
• α: 90°
• β: 102.298 ± 0.003°
• γ: 90°
• Cell volume: 913.36 ± 0.05 ų
• Cell temperature: 172.95 ± 0.1 K
• Ambient diffraction temperature: 172.95 ± 0.1 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: 0.0528
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No