Information card for entry 2230624

Structure parameters

• Chemical name: 3-(2-Bromobenzyl)-1-methyl-1<i>H</i>-imidazol-3-ium bromide
• Formula: C11 H12 Br2 N2
• Calculated formula: C11 H12 Br2 N2
• SMILES: Brc1c(Cn2c[n+](cc2)C)cccc1.[Br-]
• Title of publication: 3-(2-Bromobenzyl)-1-methyl-1<i>H</i>-imidazol-3-ium bromide
• Authors of publication: Dong, Jian-Yu; You, Tian-Pa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1568
• a: 8.4548 ± 0.001 Å
• b: 13.9166 ± 0.0013 Å
• c: 20.831 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2451 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes