Information card for entry 4127073

Structure parameters

• Formula: C23.5 H36 Co N4 Na O5.5
• Calculated formula: C23.5 H36 Co N4 Na O5.5
• SMILES: C1(N2C(C(N3C(C(N4C(C(N(C(C1(C)C)=O)[Co]234)(C)C)=O)(C)C)(C)C)=O)(C)C)=O.[Na+].O=C(C)C
• Title of publication: Redox-Active Ligand Assisted Multielectron Catalysis: A Case of CoIII Complex as Water Oxidation Catalyst.
• Authors of publication: Du, Hao-Yi; Chen, Si-Cong; Su, Xiao-Jun; Jiao, Lei; Zhang, Ming-Tian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 14.3649 ± 0.0014 Å
• b: 10.2878 ± 0.0007 Å
• c: 19.8168 ± 0.0016 Å
• α: 90°
• β: 102.493 ± 0.009°
• γ: 90°
• Cell volume: 2859.2 ± 0.4 ų
• Cell temperature: 178.2 ± 0.9 K
• Ambient diffraction temperature: 178.2 ± 0.9 K
• Number of distinct elements: 6
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No