Information card for entry 4118074

Structure parameters

• Common name: [Me3NN]Ni(h2-CHPhNHAd).ether
• Formula: C40 H51 N3 Ni
• Calculated formula: C40 H51 N3 Ni
• SMILES: [Ni]12(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[NH](C13CC4CC(C3)CC(C1)C4)C2c1ccccc1
• Title of publication: C-H Functionalization Reactivity of a Nickel-Imide
• Authors of publication: Stefan Wiese; Jason L. McAfee; Dale R. Pahls; Claire L. McMullin; Thomas R. Cundari; Timothy H. Warren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10114 - 10121
• a: 9.81 ± 0.003 Å
• b: 16.118 ± 0.004 Å
• c: 24.663 ± 0.007 Å
• α: 90°
• β: 90.508 ± 0.004°
• γ: 90°
• Cell volume: 3899.5 ± 1.9 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: 0.1301
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No