Information card for entry 1567791

Structure parameters

• Formula: C9 H9 F5 N2 O3
• Calculated formula: C9 H9 F5 N2 O3
• SMILES: FC(C(F)(F)F)(F)c1c(nc(nc1OC)OC)OC
• 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: 7.9519 ± 0.0006 Å
• b: 8.3267 ± 0.0006 Å
• c: 9.1611 ± 0.0007 Å
• α: 82.449 ± 0.006°
• β: 72.42 ± 0.007°
• γ: 77.031 ± 0.006°
• Cell volume: 562.18 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0492
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No