Information card for entry 1514838

Structure parameters

• Formula: C59 H78 Cl4 N3 Ni
• Calculated formula: C59 H78 Cl4 N3 Ni
• SMILES: [Ni]123(Nc4c(c5c(cccc5C(C)C)C(C)C)cccc4[C]41=[C]2(C=CC=[C]34C(C)C)C(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.ClCCl.ClCCl
• 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: 21.2763 ± 0.0015 Å
• b: 10.7269 ± 0.0007 Å
• c: 24.4104 ± 0.0017 Å
• α: 90°
• β: 97.053 ± 0.001°
• γ: 90°
• Cell volume: 5529 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No