Information card for entry 2011667

Structure parameters

• Chemical name: 2,4-dibromo-3-methoxy-6-nitrobenzaldehyde
• Formula: C8 H5 Br2 N O4
• Calculated formula: C8 H5 Br2 N O4
• SMILES: Brc1c(c(N(=O)=O)cc(Br)c1OC)C=O
• Title of publication: 2,4-Dibromo-3-methoxy-6-nitrobenzaldeyde: effect of substituents on ring geometry
• Authors of publication: Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Serra, A.C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1501 - 1502
• a: 4.3048 ± 0.001 Å
• b: 18.108 ± 0.003 Å
• c: 13.3152 ± 0.0017 Å
• α: 90°
• β: 95.847 ± 0.013°
• γ: 90°
• Cell volume: 1032.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.113
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes