Information card for entry 4127962

Structure parameters

• Formula: C56 H45 Cl Co N2
• Calculated formula: C56 H45 Cl Co N2
• SMILES: [Co]12(Cl)n3c(ccc3C(c3ccccc3)(c3cccc[cH]23)c2ccccc2)C(c2c(cc(cc2C)C)C)=c2[n]1c(C(c1ccccc1)(c1ccccc1)c1ccccc1)cc2
• 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: 10.1504 ± 0.0013 Å
• b: 13.5086 ± 0.0017 Å
• c: 20.683 ± 0.003 Å
• α: 105.697 ± 0.003°
• β: 91.413 ± 0.003°
• γ: 96.977 ± 0.004°
• Cell volume: 2705.1 ± 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: 0.1555
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No