Information card for entry 1567790

Structure parameters

• Formula: C10 H9 F7 N2 O3
• Calculated formula: C10 H9 F7 N2 O3
• 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: 8.4543 ± 0.0009 Å
• b: 8.9233 ± 0.0015 Å
• c: 9.8274 ± 0.0014 Å
• α: 111.704 ± 0.014°
• β: 98.837 ± 0.011°
• γ: 101.362 ± 0.011°
• Cell volume: 654.12 ± 0.19 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1604
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No