Information card for entry 4106792

Structure parameters

• Formula: C58 H99 Co N3 Na O5 P3 Zr
• Calculated formula: C58 H99 Co N3 Na O5 P3 Zr
• SMILES: C(#[O])[Co]12[P](C(C)C)(C(C)C)N(c3c(C)cc(cc3C)C)[Zr](N([P]1(C(C)C)C(C)C)c1c(C)cc(cc1C)C)(N([P]2(C(C)C)C(C)C)c1c(C)cc(C)cc1C)[OH2].[O]1(CCCC1)[Na]([O]1CCCC1)[O]1CCCC1
• 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: 12.6585 ± 0.0003 Å
• b: 19.2534 ± 0.0005 Å
• c: 25.0678 ± 0.0005 Å
• α: 90.043 ± 0.001°
• β: 92.524 ± 0.001°
• γ: 91.204 ± 0.001°
• Cell volume: 6102.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1221
• 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: Yes
• Has Fobs: No