Information card for entry 4125963

Structure parameters

• Formula: C19 H13 F7 N2 Ni
• Calculated formula: C19 H13 F7 N2 Ni
• SMILES: [Ni]1([n]2ccccc2C(F)(c2[n]1cccc2)c1ccccc1)(C(F)(F)F)C(F)(F)F
• Title of publication: Oxidatively Induced C-H Activation at High Valent Nickel.
• Authors of publication: Chong, Eugene; Kampf, Jeff W.; Ariafard, Alireza; Canty, Allan J.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6058 - 6061
• a: 9.0564 ± 0.0001 Å
• b: 12.6333 ± 0.0002 Å
• c: 15.3327 ± 0.0002 Å
• α: 90°
• β: 90.629 ± 0.001°
• γ: 90°
• Cell volume: 1754.14 ± 0.04 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No