Information card for entry 4127258

Structure parameters

• Formula: C80 H79 Co N6
• Calculated formula: C80 H79 Co N6
• SMILES: [Co]12(n3c(ccc3c3c(c4ccccc4)cc(cc3c3ccccc3)c3ccccc3)C(=c3[n]1c(c1c(c4ccccc4)cc(cc1c1ccccc1)c1ccccc1)cc3)c1c(cc(cc1C)C)C)N(N=NN2C(C)(CCCC)C)C(CCCC)(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: 12.7287 ± 0.0007 Å
• b: 16.217 ± 0.0009 Å
• c: 33.8667 ± 0.0019 Å
• α: 90°
• β: 95.843 ± 0.002°
• γ: 90°
• Cell volume: 6954.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No