Information card for entry 1567793

Structure parameters

• Formula: C20 H18 F5 N O5
• Calculated formula: C20 H18 F5 N O5
• 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: 20.3374 ± 0.0007 Å
• b: 7.1756 ± 0.0003 Å
• c: 14.0098 ± 0.0007 Å
• α: 90°
• β: 92.999 ± 0.004°
• γ: 90°
• Cell volume: 2041.69 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No