Information card for entry 7244552

Structure parameters

• Formula: C6 H11 Br N2 O
• Calculated formula: C6 H11 Br N2 O
• SMILES: OCC[n+]1cn(C)cc1.[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: 7.3302 ± 0.0003 Å
• b: 7.1879 ± 0.0003 Å
• c: 8.5495 ± 0.0004 Å
• α: 90°
• β: 109.076 ± 0.005°
• γ: 90°
• Cell volume: 425.73 ± 0.03 ų
• Cell temperature: 173.2 ± 0.7 K
• Ambient diffraction temperature: 173.2 ± 0.7 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No