Information card for entry 4133732

Structure parameters

• Formula: C17 H17 F7 N2 Ni
• Calculated formula: C17 H17 F7 N2 Ni
• SMILES: [Ni]1([n]2ccccc2C(F)(c2[n]1cccc2)C(C)(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: 10.0599 ± 0.0003 Å
• b: 10.1627 ± 0.0003 Å
• c: 17.7842 ± 0.0004 Å
• α: 98.804 ± 0.002°
• β: 99.219 ± 0.002°
• γ: 91.664 ± 0.002°
• Cell volume: 1770.87 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No