Information card for entry 2217192

Structure parameters

• Chemical name: 4-Bromo-2,6-dimethylanilinium bromide monohydrate
• Formula: C8 H13 Br2 N O
• Calculated formula: C8 H13 Br2 N O
• SMILES: Brc1cc(c(c(c1)C)[NH3+])C.[Br-].O
• Title of publication: 4-Bromo-2,6-dimethylanilinium bromide monohydrate
• Authors of publication: Tang, Jun-jie; Chen, Jing; Wang, Jin-tang; Lu, Ai-hua; Chen, You-sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o244 - o244
• a: 7.163 ± 0.0014 Å
• b: 18.649 ± 0.004 Å
• c: 8.477 ± 0.0017 Å
• α: 90°
• β: 109.98 ± 0.03°
• γ: 90°
• Cell volume: 1064.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes