Information card for entry 4037616

Structure parameters

• Formula: C8 H6 Br F3
• Calculated formula: C8 H6 Br F3
• SMILES: c1(ccc(CC(F)(F)F)cc1)Br
• Title of publication: Deoxofluorination of Aliphatic Carboxylic Acids: a Route to Trifluoromethyl-Substituted Derivatives.
• Authors of publication: Bugera, Maksym; Trofymchuk, Serhii; Tarasenko, Karen; Zaporozhets, Olga; Pustovit, Yurii; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 19.766 ± 0.004 Å
• b: 9.0401 ± 0.0015 Å
• c: 4.6202 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 825.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No