Information card for entry 4105552

Structure parameters

• Formula: C87 H80 N2 Ni
• Calculated formula: C87 H80 N2 Ni
• SMILES: [Ni]12(=C3N(C=CN3c3c(cc(cc3C(c3ccccc3)c3ccccc3)C)C(c3ccccc3)c3ccccc3)c3c(cc(cc3C(c3ccccc3)c3ccccc3)C)C(c3ccccc3)c3ccccc3)([CH2]=[CH2]2)[CH2]=[CH2]1.c1(ccccc1)C.c1ccccc1C
• Title of publication: A Two-Coordinate Nickel Imido Complex That Effects C-H Amination
• Authors of publication: Carl A. Laskowski; Alexander J. M. Miller; Gregory L. Hillhouse; Thomas R. Cundari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 771 - 773
• a: 10.975 ± 0.0006 Å
• b: 16.026 ± 0.0009 Å
• c: 19.376 ± 0.0011 Å
• α: 79.074 ± 0.001°
• β: 85.095 ± 0.001°
• γ: 89.287 ± 0.001°
• Cell volume: 3333.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No