Information card for entry 2234988

Structure parameters

• Chemical name: <i>rac</i>-1-(2-Aminocarbonyl-2-bromoethyl)pyridinium bromide
• Formula: C8 H10 Br2 N2 O
• Calculated formula: C8 H10 Br2 N2 O
• SMILES: BrC(C(=O)N)C[n+]1ccccc1.[Br-]
• Title of publication: <i>rac</i>-1-(2-Aminocarbonyl-2-bromoethyl)pyridinium bromide
• Authors of publication: Köppen, Robert; Emmerling, Franziska; Koch, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1666
• a: 8.6024 ± 0.0009 Å
• b: 16.12 ± 0.0019 Å
• c: 9.5092 ± 0.0012 Å
• α: 90°
• β: 121.501 ± 0.008°
• γ: 90°
• Cell volume: 1124.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes