Information card for entry 1545700

Structure parameters

• Common name: ain852
• Formula: C42 H39 Co4 N9 O11
• Calculated formula: C42 H39 Co4 N9 O11
• SMILES: [Co]123(O[Co]4(O[Co]5(O[Co](O1)(Oc1[n]5cccc1)([n]1c(O2)cccc1)[n]1ccccc1)(Oc1[n]4cccc1)[n]1c(O)cccc1)(Oc1[n]3cccc1)[n]1ccccc1O)[n]1c(O)cccc1.N#CC
• 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: 10.785 ± 0.002 Å
• b: 32.382 ± 0.006 Å
• c: 12.34 ± 0.002 Å
• α: 90°
• β: 102.579 ± 0.004°
• γ: 90°
• Cell volume: 4206.2 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No