Information card for entry 4135230

Structure parameters

• Common name: NT1
• Formula: C14 H21 Br F6 N2 Ni
• Calculated formula: C14 H21 Br F6 N2 Ni
• Title of publication: Mechanistic Analysis of Metallaphotoredox C-N Coupling: Photocatalysis Initiates and Perpetuates Ni(I)/Ni(III) Coupling Activity.
• Authors of publication: Till, Nicholas A.; Tian, Lei; Dong, Zhe; Scholes, Gregory D.; MacMillan, David W. C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.485 ± 0.0003 Å
• b: 23.4562 ± 0.0007 Å
• c: 8.9525 ± 0.0002 Å
• α: 90°
• β: 110.58 ± 0.0014°
• γ: 90°
• Cell volume: 1864.67 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No