Information card for entry 2012948

Structure parameters

• Formula: C6 H16 Br N
• Calculated formula: C6 H16 Br N
• SMILES: [Br-].[NH2+](C(C)C)C(C)C
• Title of publication: The low-temperature phase of diisopropylammonium bromide
• Authors of publication: Haberecht, Monika; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o555 - o557
• a: 8.2712 ± 0.0013 Å
• b: 7.9726 ± 0.0012 Å
• c: 13.39 ± 0.002 Å
• α: 90°
• β: 90.762 ± 0.012°
• γ: 90°
• Cell volume: 882.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0532
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes