Information card for entry 1545698

Structure parameters

• Common name: ain834
• Formula: C28 H20 Co4 F12 N4 O12
• Calculated formula: C28 H20 Co4 F12 N4 O12
• 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: 22.0726 ± 0.0004 Å
• b: 22.0726 ± 0.0004 Å
• c: 22.0726 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10753.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No