Information card for entry 2235733

Structure parameters

• Chemical name: 3-Bromo-2-hydroxybenzaldehyde
• Formula: C7 H5 Br O2
• Calculated formula: C7 H5 Br O2
• SMILES: Brc1c(O)c(C=O)ccc1
• Title of publication: 3-Bromo-2-hydroxybenzaldehyde
• Authors of publication: Metlay, Jessica B.; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2484
• a: 7.0282 ± 0.0003 Å
• b: 14.9715 ± 0.0007 Å
• c: 6.8472 ± 0.0003 Å
• α: 90°
• β: 108.907 ± 0.001°
• γ: 90°
• Cell volume: 681.61 ± 0.05 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes