Information card for entry 2228881

Structure parameters

• Chemical name: 2-Bromo-1-(3-nitrophenyl)ethanone
• Formula: C8 H6 Br N O3
• Calculated formula: C8 H6 Br N O3
• SMILES: BrCC(=O)c1cc(N(=O)=O)ccc1
• Title of publication: 2-Bromo-1-(3-nitrophenyl)ethanone
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Praveen, A. S.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o29 - o30
• a: 8.8259 ± 0.0007 Å
• b: 8.8651 ± 0.0008 Å
• c: 11.6775 ± 0.0008 Å
• α: 74.691 ± 0.007°
• β: 75.174 ± 0.007°
• γ: 78.681 ± 0.007°
• Cell volume: 843.76 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.245
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes