Information card for entry 4119663

Structure parameters

• Formula: C58 H85 Co N3 O P3 Zr
• Calculated formula: C58 H85 Co N3 O P3 Zr
• SMILES: [Zr]12(N(c3c(C)cc(C)cc3C)[P]([Co]([P](N1c1c(C)cc(C)cc1C)(C(C)C)C(C)C)(O2)=C(c1ccccc1)c1ccccc1)(C(C)C)C(C)C)N(c1c(C)cc(C)cc1C)P(C(C)C)C(C)C
• 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: 13.6034 ± 0.0008 Å
• b: 15.6211 ± 0.0009 Å
• c: 26.2197 ± 0.0015 Å
• α: 90°
• β: 90.55 ± 0.004°
• γ: 90°
• Cell volume: 5571.4 ± 0.6 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 7
• 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: 0.0951
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No