Information card for entry 4118075

Structure parameters

• Common name: {[Me3NN]Ni}2(m-NAd).ether
• Formula: C60 H83 N5 Ni2 O
• Calculated formula: C60 H83 N5 Ni2 O
• SMILES: [Ni]12(N(c3c(cc(cc3C)C)C)C(=CC(=[N]2c2c(C)cc(cc2C)C)C)C)[Ni]2(N(c3c(C)cc(cc3C)C)C(=CC(=[N]2c2c(cc(cc2C)C)C)C)C)N1C12CC3CC(C1)CC(C2)C3.O(CC)CC
• 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: 11.4076 ± 0.0014 Å
• b: 12.7225 ± 0.0016 Å
• c: 19.095 ± 0.002 Å
• α: 89.664 ± 0.002°
• β: 88.036 ± 0.002°
• γ: 84.121 ± 0.002°
• Cell volume: 2755.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No