Information card for entry 2311572

Structure parameters

• Common name: TrifluoroBromoacetophenone
• Chemical name: 1-[3,5-Bis(trifluoromethyl)phenyl]-2-bromoethan-1-one
• Formula: C10 H5 Br F6 O
• Calculated formula: C10 H5 Br F6 O
• SMILES: BrCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Crystal structure of 1-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]-2-bromo-ethan-1-one.
• Authors of publication: Chandrashekharappa, Sandeep; Bairagi, Keshab M.; Mohan, Mahendra K.; Mohanlall, Viresh; Kasumbwe, Kabange; Venugopala, Katharigatta N.; Nayak, Susanta K.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 6
• Pages of publication: 868 - 870
• a: 14.156 ± 0.005 Å
• b: 5.0111 ± 0.0016 Å
• c: 15.535 ± 0.005 Å
• α: 90°
• β: 104.316 ± 0.005°
• γ: 90°
• Cell volume: 1067.8 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No