Information card for entry 4119665

Structure parameters

• Formula: C51 H82 Co N5 O P3 Si Zr
• Calculated formula: C51 H82 Co N5 O P3 Si Zr
• SMILES: [Zr]123([Co]([P](N1c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([P](N2c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([P](N3c1c(C)cc(C)cc1C)(C(C)C)C(C)C)[N]#N)O[SiH2]c1ccccc1
• Title of publication: Stoichiometric C=O Bond Oxidative Addition of Benzophenone by a Discrete Radical Intermediate To Form a Cobalt(I) Carbene
• Authors of publication: Seth L. Marquard; Mark W. Bezpalko; Bruce M. Foxman; Christine M. Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6018 - 6021
• a: 18.58 ± 0.0006 Å
• b: 12.2431 ± 0.0004 Å
• c: 24.1829 ± 0.0007 Å
• α: 90°
• β: 94.811 ± 0.001°
• γ: 90°
• Cell volume: 5481.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No