Information card for entry 1514841

Structure parameters

• Formula: C93 H96 B F24 N3 Ni O
• Calculated formula: C93 H96 B F24 N3 Ni O
• SMILES: [Ni]12(Nc3c(cccc3c3c(cccc3C(C)C)C(C)C)[C]32=[C]1(C=CC=[C]3C(C)C)C(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(C(F)(F)F)c1)C(F)(F)F.O(CC)CC
• Title of publication: Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C‒H activation
• Authors of publication: Laskowski, C. A.; Morello, G. R.; Saouma, C. T.; Cundari, T. R.; Hillhouse, G. L.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 170
• a: 12.7476 ± 0.0012 Å
• b: 20.1891 ± 0.0019 Å
• c: 33.921 ± 0.003 Å
• α: 90°
• β: 90.696 ± 0.002°
• γ: 90°
• Cell volume: 8729.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No