Information card for entry 1564018

Structure parameters

• Formula: C11 H8 Br F2 N O
• Calculated formula: C11 H8 Br F2 N O
• SMILES: Brc1c2c(n(cc2C(=O)C(F)F)C)ccc1
• Title of publication: Direct electrochemical hydrodefluorination of trifluoromethylketones enabled by non-protic conditions
• Authors of publication: Box, John R.; Atkins, Alexander P.; Lennox, Alastair J. J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.3373 ± 0.0005 Å
• b: 14.2535 ± 0.0009 Å
• c: 9.9567 ± 0.0006 Å
• α: 90°
• β: 90.05 ± 0.004°
• γ: 90°
• Cell volume: 1041.29 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No