Information card for entry 4127964

Structure parameters

• Formula: C66 H60 Co N3
• Calculated formula: C66 H60 Co N3
• SMILES: [Co]1([n]2c(ccc2C(c2ccccc2)(c2ccccc2)c2ccccc2)=C(c2n1c(cc2)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)[N]C12CC3CC(C1)CC(C2)C3
• Title of publication: Direct Manipulation of Metal Imido Geometry: Key Principles to Enhance C-H Amination Efficacy.
• Authors of publication: Baek, Yunjung; Hennessy, Elisabeth T.; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 42
• Pages of publication: 16944 - 16953
• a: 43.307 ± 0.009 Å
• b: 11.775 ± 0.003 Å
• c: 23.012 ± 0.005 Å
• α: 90°
• β: 121.668 ± 0.004°
• γ: 90°
• Cell volume: 9987 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.138
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No