Information card for entry 2232039

Structure parameters

• Chemical name: Tetra-<i>n</i>-butylammonium bromide
• Formula: C16 H36 Br N
• Calculated formula: C16 H36 Br N
• SMILES: [Br-].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tetra-<i>n</i>-butylammonium bromide: a redetermination at 150K addressing the merohedral twinning
• Authors of publication: Elsegood, Mark R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2599
• a: 13.9773 ± 0.0009 Å
• b: 13.8623 ± 0.0009 Å
• c: 20.045 ± 0.0014 Å
• α: 90°
• β: 110.383 ± 0.01°
• γ: 90°
• Cell volume: 3640.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes