Information card for entry 2233630

Structure parameters

• Chemical name: 4,4'-Dibromo-2-nitrobiphenyl
• Formula: C12 H7 Br2 N O2
• Calculated formula: C12 H7 Br2 N O2
• SMILES: Brc1cc(N(=O)=O)c(cc1)c1ccc(Br)cc1
• Title of publication: 4,4'-Dibromo-2-nitrobiphenyl
• Authors of publication: Novina, J. Josephine; Vasuki, G.; Kumar, Sushil; Thomas, K. R. Justin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o319
• a: 15.8761 ± 0.0014 Å
• b: 7.435 ± 0.0007 Å
• c: 20.7517 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2449.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes