Information card for entry 4127227

Structure parameters

• Formula: C52 H73 Co N3 O
• Calculated formula: C52 H73 Co N3 O
• SMILES: [Co](N=O)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1C
• Title of publication: Substrate Redox Non-innocence Inducing Stepwise Oxidative Addition Reaction: Nitrosoarene C-N Bond Cleavage on Low-Coordinate Cobalt(0) Species.
• Authors of publication: Wang, Dongyang; Leng, Xuebing; Ye, Shengfa; Deng, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 19
• Pages of publication: 7731 - 7735
• a: 18.4913 ± 0.0002 Å
• b: 20.3554 ± 0.0003 Å
• c: 24.9867 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9404.9 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No