Information card for entry 4127963

Structure parameters

• Formula: C68 H57 Co N2
• Calculated formula: C68 H57 Co N2
• SMILES: [Co]1234567[n]8c(=C(c9c(cc(cc9C)C)C)c9n1c(C([c]13[cH]4[cH]2[cH]7[cH]6[cH]51)(c1ccccc1)c1ccccc1)cc9)ccc8C(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• 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: 16.87 ± 0.003 Å
• b: 16.39 ± 0.003 Å
• c: 18.057 ± 0.003 Å
• α: 90°
• β: 92.266 ± 0.004°
• γ: 90°
• Cell volume: 4988.8 ± 1.5 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: 0.1212
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No