Information card for entry 1545703

Structure parameters

• Common name: ain778b
• Formula: C31 H34 Cl10 Co4 N4 O12
• Calculated formula: C31 H34 Cl10 Co4 N4 O12
• SMILES: [Co]123(O[Co]4(O[Co]5(O1)(O[Co]([O]=C(O4)CCl)(OC(=[O]5)CCl)[n]1ccccc1)(OC(=[O]3)CCl)[n]1ccccc1)([O]=C(O2)CCl)[n]1ccccc1)[n]1ccccc1.ClCCl.ClCCl.ClCCl
• Title of publication: Synthetic Control and Empirical Prediction of Redox Potentials for Co4O4 Cubanes over a 1.4 V Range: Implications for Catalyst Design and Evaluation of High-Valent Intermediates in Water Oxidation
• Authors of publication: Nguyen, Andy Ich; Wang, Jianing; Levine, Daniel S.; Ziegler, Micah S.; Tilley, T. Don
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 15.022 ± 0.005 Å
• b: 15.858 ± 0.005 Å
• c: 19.859 ± 0.005 Å
• α: 90 ± 0.005°
• β: 110 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4445 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1009
• 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: Yes
• Has Fobs: No