Information card for entry 7244547

Structure parameters

• Formula: C8 H11 Br N2
• Calculated formula: C8 H11 Br N2
• SMILES: n1(C)c([n+](cc1)CC#C)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: 10.4022 ± 0.0007 Å
• b: 7.513 ± 0.0005 Å
• c: 11.819 ± 0.0009 Å
• α: 90°
• β: 102.618 ± 0.008°
• γ: 90°
• Cell volume: 901.37 ± 0.11 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No