Information card for entry 1545701

Structure parameters

• Common name: jw116b
• Formula: C28 H26 Co4 F6 N4 O12
• Calculated formula: C28 H26 Co4 F6 N4 O12
• SMILES: [Co]12(O[Co]34(O[Co]5(O[Co](O3)([O]=C(O1)C(F)(F)F)(OC(=[O]5)C)[n]1ccccc1)(OC(=[O]4)C)[n]1ccccc1)(OC(=[O]2)C(F)(F)F)[n]1ccccc1)[n]1ccccc1
• 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: 19.215 ± 0.0005 Å
• b: 17.7981 ± 0.0005 Å
• c: 19.7244 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6745.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No