Information card for entry 4106794

Structure parameters

• Formula: C52 H83 Co N3 O2 P3 Si Zr
• Calculated formula: C52 H83 Co N3 O2 P3 Si Zr
• SMILES: [Zr]123([CoH]([P](N1c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N2c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N3c1c(cc(cc1C)C)C)(C(C)C)C(C)C)C#[O])O[SiH2]c1ccccc1
• Title of publication: Activation of CO2 by a Heterobimetallic Zr/Co Complex
• Authors of publication: Jeremy P. Krogman; Bruce M. Foxman; Christine M. Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14582 - 14585
• a: 18.5044 ± 0.0009 Å
• b: 12.2107 ± 0.0006 Å
• c: 24.3932 ± 0.0013 Å
• α: 90°
• β: 94.917 ± 0.003°
• γ: 90°
• Cell volume: 5491.4 ± 0.5 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: 0.0345
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No