Information card for entry 7212566

Structure parameters

• Common name: 1-bromo-2,4,6-trifluorobenzene
• Chemical name: 1-bromo-2,4,6-trifluorobenzene
• Formula: C6 H2 Br F3
• Calculated formula: C6 H2 Br F3
• SMILES: Brc1c(F)cc(cc1F)F
• Title of publication: Two solid state phases of 1-bromo-2,4,6-trifluorobenzene, crystallised under non-ambient conditions
• Authors of publication: Probert, Michael R.; Chung, Yiu H. P.; Howard, Judith A. K.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2584
• a: 6.038 ± 0.002 Å
• b: 3.878 ± 0.0012 Å
• c: 13.594 ± 0.005 Å
• α: 90°
• β: 98.474 ± 0.006°
• γ: 90°
• Cell volume: 314.83 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0938
• 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