Information card for entry 4127260

Structure parameters

• Formula: C86 H79 Co N6
• Calculated formula: C86 H79 Co N6
• SMILES: [Co]12([n]3c(=C(c4n1c(cc4)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)ccc3c1c(c3ccccc3)cc(cc1c1ccccc1)c1ccccc1)N(N=NN2C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3
• 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: 47.858 ± 0.01 Å
• b: 18.405 ± 0.004 Å
• c: 18.553 ± 0.004 Å
• α: 90°
• β: 103.82 ± 0.03°
• γ: 90°
• Cell volume: 15869 ± 6 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: 0.0638
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No