Information card for entry 4127256

Structure parameters

• Formula: C74 H68 Co N3
• Calculated formula: C74 H68 Co N3
• SMILES: [Co]1(n2c(c3c(cc(cc3c3ccccc3)c3ccccc3)c3ccccc3)ccc2C(=C2[N]1=C(CC2)c1c(c2ccccc2)cc(c2ccccc2)cc1c1ccccc1)c1c(cc(cc1C)C)C)=NC(C)(CCC(C)C)C
• Title of publication: Catalytic C-H Amination Mediated by Dipyrrin Cobalt Imidos.
• Authors of publication: Baek, Yunjung; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 19
• Pages of publication: 7797 - 7806
• a: 12.0205 ± 0.0016 Å
• b: 16.024 ± 0.002 Å
• c: 16.411 ± 0.002 Å
• α: 87.612 ± 0.003°
• β: 72.643 ± 0.003°
• γ: 88.139 ± 0.003°
• Cell volume: 3013.8 ± 0.7 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: 0.2465
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No