Information card for entry 4127840

Structure parameters

• Formula: C25 H18 B D6 F N8 Ni
• Calculated formula: C25 H18 B D6 F N8 Ni
• SMILES: [BH]12n3ccc[n]3[Ni]3(c4ccccc4c4c3cccc4)(F)([n]3cccn13)[n]1cccn21.N#CC([2H])([2H])[2H].N#CC([2H])([2H])[2H]
• Title of publication: Aryl-Fluoride Bond-Forming Reductive Elimination from Nickel(IV) Centers.
• Authors of publication: Meucci, Elizabeth A.; Ariafard, Alireza; Canty, Allan J.; Kampf, Jeff W.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13261 - 13267
• a: 14.4891 ± 0.0001 Å
• b: 18.8696 ± 0.0002 Å
• c: 8.5264 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2331.15 ± 0.04 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No