Information card for entry 4500395

Structure parameters

• Common name: 4,4'-Dibromobenzil
• Chemical name: 1,2-Bis(4-bromophenyl)ethane-1,2-dione
• Formula: C14 H8 Br2 O2
• Calculated formula: C14 H8 Br2 O2
• SMILES: Brc1ccc(C(=O)C(=O)c2ccc(cc2)Br)cc1
• Title of publication: Competitive Interactions in the Crystal Structures of Benzils Effected by Different Halogen Substitution
• Authors of publication: Felsmann, Marika; Eissmann, Frank; Schwarzer, Anke; Weber, Edwin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 982
• a: 6.0063 ± 0.0012 Å
• b: 26.006 ± 0.005 Å
• c: 4.0378 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 630.7 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No