Information card for entry 1514839

Structure parameters

• Formula: C87 H84 B F24 N3 Ni O
• Calculated formula: C87 H84 B F24 N3 Ni O
• SMILES: FC(c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F.Cc1cc(C)c2c(c1)C[Ni]([NH2]c1c2cccc1c1c(C)cc(cc1C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCOCC
• 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: 12.9077 ± 0.0017 Å
• b: 34.624 ± 0.004 Å
• c: 19.65 ± 0.003 Å
• α: 90°
• β: 107.756 ± 0.002°
• γ: 90°
• Cell volume: 8363.6 ± 1.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No