Information card for entry 4106791

Structure parameters

• Formula: C46 H75 Co N3 O2 P3 Zr
• Calculated formula: C46 H75 Co N3 O2 P3 Zr
• SMILES: [Zr]1234([Co]([P](N1c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N2c1c(cc(cc1C)C)C)(C(C)C)C(C)C)(O3)C#[O])[P](N4c1c(cc(cc1C)C)C)(C(C)C)C(C)C
• 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: 10.7492 ± 0.0005 Å
• b: 11.2308 ± 0.0006 Å
• c: 20.7876 ± 0.0011 Å
• α: 93.048 ± 0.003°
• β: 103.754 ± 0.003°
• γ: 100.868 ± 0.003°
• Cell volume: 2381.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No