Information card for entry 1549411

Structure parameters

• Common name: C
• Formula: C13 H12 Cl F6 N O
• Calculated formula: C13 H12 Cl F6 N O
• SMILES: ClN(C(=O)c1c(cccc1C(F)(F)F)C(F)(F)F)C(C)(C)C
• Title of publication: Reagent-dictated site selectivity in intermolecular aliphatic C-H functionalizations using nitrogen-centered radicals.
• Authors of publication: Carestia, Anthony M.; Ravelli, Davide; Alexanian, Erik J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5360 - 5365
• a: 7.6263 ± 0.0006 Å
• b: 16.9562 ± 0.0013 Å
• c: 10.843 ± 0.0009 Å
• α: 90°
• β: 92.648 ± 0.004°
• γ: 90°
• Cell volume: 1400.64 ± 0.19 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: 0.0385
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No