Information card for entry 4133733

Structure parameters

• Formula: C17 H16 F8 N2 Ni
• Calculated formula: C17 H16 F8 N2 Ni
• SMILES: [Ni]12(F)([n]3ccccc3C(F)(c3[n]1cccc3)C(C2)(C)C)(C(F)(F)F)C(F)(F)F
• Title of publication: Nickel(II/IV) Manifold Enables Room-Temperature C(sp3)‒H Functionalization
• Authors of publication: Roberts, Courtney C.; Chong, Eugene; Kampf, Jeff W.; Canty, Allan J.; Ariafard, Alireza; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 10.1598 ± 0.0004 Å
• b: 12.5223 ± 0.0005 Å
• c: 14.8714 ± 0.0004 Å
• α: 103.369 ± 0.003°
• β: 90.992 ± 0.002°
• γ: 111.482 ± 0.003°
• Cell volume: 1701.95 ± 0.12 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 2 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: 0.0751
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No