Information card for entry 4105551

Structure parameters

• Formula: C97 H91 N3 Ni O
• Calculated formula: C97 H91 N3 Ni O
• SMILES: [Ni](=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)=Nc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O(CC)CC
• 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: 13.3746 ± 0.001 Å
• b: 24.1618 ± 0.0018 Å
• c: 23.9714 ± 0.0018 Å
• α: 90°
• β: 103.287 ± 0.002°
• γ: 90°
• Cell volume: 7539.1 ± 1 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: 0.108
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No