Information card for entry 4127767

Structure parameters

• Formula: C12 H10 B F9 N6 Ni
• Calculated formula: C12 H10 B F9 N6 Ni
• SMILES: [BH]12n3ccc[n]3[Ni](C(F)(F)F)(C(F)(F)F)([n]3cccn13)(C(F)(F)F)[n]1cccn21
• Title of publication: Nickel(IV)-Catalyzed C-H Trifluoromethylation of (Hetero)arenes.
• Authors of publication: Meucci, Elizabeth A.; Nguyen, Shay N.; Camasso, Nicole M.; Chong, Eugene; Ariafard, Alireza; Canty, Allan J.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12872 - 12879
• a: 16.04116 ± 0.00011 Å
• b: 13.40403 ± 0.00008 Å
• c: 7.62996 ± 0.00005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1640.56 ± 0.018 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No