Information card for entry 2012688

Structure parameters

• Chemical name: 4-bromo-N,N-dimethylanilinium bromide
• Formula: C8 H11 Br2 N
• Calculated formula: C8 H11 Br2 N
• SMILES: c1(ccc(cc1)Br)[NH+](C)C.[Br-]
• Title of publication: Secondary interactions in 4-bromo-<i>N</i>,<i>N</i>-dimethylanilinium bromide
• Authors of publication: Jones, Peter G.; Gray, Lilian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o282 - o283
• a: 9.9511 ± 0.0012 Å
• b: 7.6156 ± 0.001 Å
• c: 13.5616 ± 0.0016 Å
• α: 90°
• β: 109.104 ± 0.003°
• γ: 90°
• Cell volume: 971.1 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.023
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes