Information card for entry 4127253

Structure parameters

• Formula: C42 H33.5 Br0.5 Co0.5 N
• Calculated formula: C42 H33.5 Br0.5 Co0.5 N
• 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: 15.9671 ± 0.0016 Å
• b: 22.041 ± 0.002 Å
• c: 18.9148 ± 0.0018 Å
• α: 90°
• β: 106.561 ± 0.002°
• γ: 90°
• Cell volume: 6380.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1577
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No