Information card for entry 2203034

Structure parameters

• Chemical name: 2-bromo-5-hydroxybenzaldehyde
• Formula: C7 H5 Br O2
• Calculated formula: C7 H5 Br O2
• SMILES: Brc1c(C=O)cc(O)cc1
• Title of publication: A new polymorph of 2-bromo-5-hydroxybenzaldehyde
• Authors of publication: Ramos Silva, Manuela; Paixão, Jose A.; Matos Beja, Ana; Sobral, Abilio J. F. N.; Rocha Gonsalves, A. M. d'A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o84 - o85
• a: 11.235 ± 0.006 Å
• b: 4.038 ± 0.005 Å
• c: 17.057 ± 0.008 Å
• α: 90°
• β: 118.66 ± 0.03°
• γ: 90°
• Cell volume: 679 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes