Information card for entry 2214862

Structure parameters

• Chemical name: (2-bromobenzyl)dimethylammonium bromide
• Formula: C9 H13 Br2 N
• Calculated formula: C9 H13 Br2 N
• SMILES: [Br-].Brc1c(cccc1)C[NH+](C)C
• Title of publication: Hydrogen bonding in (2-bromobenzyl)dimethylammonium bromide
• Authors of publication: Varga, Richard A.; Silvestru, Cristian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3381 - o3381
• a: 8.6227 ± 0.0008 Å
• b: 14.6503 ± 0.0013 Å
• c: 9.2118 ± 0.0008 Å
• α: 90°
• β: 107.339 ± 0.002°
• γ: 90°
• Cell volume: 1110.8 ± 0.17 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes