Information card for entry 4036762

Structure parameters

• Formula: C19 H20 Br F3
• Calculated formula: C19 H20 Br F3
• Title of publication: Friedel-Crafts Alkylation of Arenes with 2-Halogeno-2-CF3-styrenes under Superacidic Conditions. Access to Trifluoromethylated Ethanes and Ethenes.
• Authors of publication: Sandzhieva, Maria A.; Kazakova, Anna N.; Boyarskaya, Irina A.; Ivanov, Alexandr Yu; Nenajdenko, Valentine G.; Vasilyev, Aleksander V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5032 - 5045
• a: 10.5693 ± 0.0007 Å
• b: 10.696 ± 0.0004 Å
• c: 19.722 ± 0.0012 Å
• α: 90°
• β: 131.354 ± 0.01°
• γ: 90°
• Cell volume: 1673.6 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No