Information card for entry 1514837

Structure parameters

• Formula: C51 H62 N3 Ni
• Calculated formula: C51 H62 N3 Ni
• SMILES: [Ni]123([C]4(=[C]2(C=C(C=[C]34C)C)C)c2cccc(c2N1)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C
• 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: 12.2859 ± 0.0011 Å
• b: 20.3988 ± 0.0017 Å
• c: 17.3454 ± 0.0015 Å
• α: 90°
• β: 99.232 ± 0.002°
• γ: 90°
• Cell volume: 4290.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No