Information card for entry 2223954

Structure parameters

• Chemical name: 2-Bromo-3-nitrobenzaldehyde
• Formula: C7 H4 Br N O3
• Calculated formula: C7 H4 Br N O3
• SMILES: c1(c(c(ccc1)N(=O)=O)Br)C=O
• Title of publication: 2-Bromo-3-nitrobenzaldehyde
• Authors of publication: Singh, Vijay P.; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2761
• a: 8.1578 ± 0.0008 Å
• b: 6.3079 ± 0.0005 Å
• c: 15.0537 ± 0.0011 Å
• α: 90°
• β: 91.603 ± 0.008°
• γ: 90°
• Cell volume: 774.34 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes