Information card for entry 4105550

Structure parameters

• Formula: C89 H86 Cl2 N2 Ni O5
• Calculated formula: C89 H86 Cl2 N2 Ni O5
• SMILES: C1(N(c2c(cc(cc2C(c2ccccc2)c2ccccc2)C)C(c2ccccc2)c2ccccc2)C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)[Ni]([O]1CCCC1)(Cl)Cl.C1CCCO1.O1CCCC1.C1CCCO1.C1CCCO1
• 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: 17.515 ± 0.003 Å
• b: 28.008 ± 0.004 Å
• c: 29.362 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14404 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No