Information card for entry 7212567

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: 4.1069 ± 0.0003 Å
• b: 5.9634 ± 0.0007 Å
• c: 13.395 ± 0.003 Å
• α: 90°
• β: 93.949 ± 0.012°
• γ: 90°
• Cell volume: 327.28 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No