Information card for entry 2006078

Structure parameters

• Chemical name: 2,4-dibromo-5-hydroxybenzaldehyde
• Formula: C7 H4 Br2 O2
• Calculated formula: C7 H4 Br2 O2
• SMILES: Brc1c(cc(O)c(Br)c1)C=O
• Title of publication: 2,4-Dibromo-5-hydroxybenzaldehyde
• Authors of publication: Matos Beja, A.; Paixão, J. A.; Ramos Silva, M.; Alte da Veiga, L.; d Rocha Gonsalves, A. M.; Pereira, M. M.; Serra, A. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 494 - 496
• a: 3.9851 ± 0.0005 Å
• b: 16.547 ± 0.003 Å
• c: 11.841 ± 0.002 Å
• α: 90°
• β: 93.2 ± 0.01°
• γ: 90°
• Cell volume: 779.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.0507
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for significantly intense reflections: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes