Information card for entry 1545704

Structure parameters

• Common name: ain825
• Formula: C44 H64 Co4 N12 O12
• Calculated formula: C44 H64 Co4 N12 O12
• SMILES: [Co]1234([O]=C(O[Co]567([O]1[Co]18(OC(=[O]5)C)([O]3[Co]([O]46)([O]=C(O1)C)(OC(=[O]2)C)([O]78)[n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1)C)[n]1ccc(N(C)C)cc1.CC#N.C(#N)C.C(#N)C.C(#N)C
• 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: 13.7564 ± 0.0019 Å
• b: 18.978 ± 0.003 Å
• c: 19.902 ± 0.003 Å
• α: 90°
• β: 94.209 ± 0.007°
• γ: 90°
• Cell volume: 5181.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No