Information card for entry 4126172

Structure parameters

• Formula: C23 H0 Cl Co3 Mn N3 O12
• Calculated formula: C24.5 H30 Cl4 Co3 Mn N3 O12
• SMILES: C1(C)=[O][Mn]23456([O]7[Co]89%105([n]5ccccc5)([O]5[Co]%11%1267([n]6ccccc6)([O]2[Co]%105%12([n]2ccccc2)([O]38)([O]=C(C)O%11)OC(C)=[O]9)OC(C)=[O]4)O1)Cl.C(Cl)Cl.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: 14.9291 ± 0.0004 Å
• b: 19.8299 ± 0.0005 Å
• c: 23.3866 ± 0.0007 Å
• α: 90°
• β: 95.45 ± 0.002°
• γ: 90°
• Cell volume: 6892.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0867
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No