Information card for entry 4126171

Structure parameters

• Formula: C26 H32 Cl2 Co3 Mn N3 O14
• Calculated formula: C26 H32 Cl2 Co3 Mn N3 O14
• SMILES: c1cccc[n]1[Co]1234[O]5[Mn]67([O]2[Co]28([n]9ccccc9)([O]1[Co]5([n]1ccccc1)([O]62)([O]=C(C)O8)[O]=C(C)O7)[O]=C(C)O4)([O]=C(C)O3)OC(=O)C.C(Cl)Cl
• Title of publication: Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water Oxidation Catalysts.
• Authors of publication: Nguyen, Andy I.; Suess, Daniel L. M.; Darago, Lucy E.; Oyala, Paul H.; Levine, Daniel S.; Ziegler, Micah S.; Britt, R. David; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5579 - 5587
• a: 9.961 ± 0.005 Å
• b: 14.995 ± 0.005 Å
• c: 23.36 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.013 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3425 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0835
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No