Information card for entry 2011728

Structure parameters

• Chemical name: 4,4'-Dibromo-2,2',3,3',5,5',6,6'-octafluorobiphenyl
• Formula: C12 Br2 F8
• Calculated formula: C12 Br2 F8
• SMILES: Brc1c(F)c(F)c(c(F)c1F)c1c(F)c(F)c(Br)c(F)c1F
• Title of publication: 4,4'-Dibromo-2,2',3,3',5,5',6,6'-octafluorobiphenyl
• Authors of publication: Pilati, Tullio; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 113 - 114
• a: 13.5489 ± 0.0013 Å
• b: 7.4975 ± 0.001 Å
• c: 13.6783 ± 0.0012 Å
• α: 90°
• β: 110.309 ± 0.008°
• γ: 90°
• Cell volume: 1303.1 ± 0.3 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 3
• 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: 0.068
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes