Information card for entry 2240634

Structure parameters

• Chemical name: 4'-Bromo-2,3,5,6-tetrafluorobiphenyl-4-carbonitrile
• Formula: C13 H4 Br F4 N
• Calculated formula: C13 H4 Br F4 N
• SMILES: Brc1ccc(c2c(F)c(F)c(C#N)c(F)c2F)cc1
• Title of publication: Crystal structure of 4'-bromo-2,3,5,6-tetrafluorobiphenyl-4-carbonitrile
• Authors of publication: Heckel, Ricarda; Hulliger, Jürg; Schwarzer, Anke; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o347 - o348
• a: 7.356 ± 0.0015 Å
• b: 12.107 ± 0.002 Å
• c: 12.723 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.1 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes