Information card for entry 7204740

Structure parameters

• Formula: C6 H7 Br2 N
• Calculated formula: C6 H7 Br2 N
• SMILES: BrCc1c[nH+]ccc1.[Br-]
• Title of publication: Unexpected isostructurality by permutation of classical and ?weak? hydrogen bonds
• Authors of publication: Jones, Peter G.; Vancea, Fabiola
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 52
• Pages of publication: 303
• a: 7.9431 ± 0.0006 Å
• b: 13.2946 ± 0.0008 Å
• c: 7.6992 ± 0.0004 Å
• α: 90°
• β: 104.125 ± 0.004°
• γ: 90°
• Cell volume: 788.46 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0229
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No