Information card for entry 1567792

Structure parameters

• Formula: C11 H8 F5 N
• Calculated formula: C11 H8 F5 N
• Title of publication: Ligand-free nickel catalyzed perfluoroalkylation of arenes and heteroarenes.
• Authors of publication: Deolka, Shubham; Govindarajan, Ramadoss; Vasylevskyi, Serhii; Roy, Michael C.; Khusnutdinova, Julia R.; Khaskin, Eugene
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 12971 - 12979
• a: 7.832 ± 0.0007 Å
• b: 6.1313 ± 0.0005 Å
• c: 22.493 ± 0.0017 Å
• α: 90°
• β: 93.678 ± 0.007°
• γ: 90°
• Cell volume: 1077.9 ± 0.15 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No