Information card for entry 1545699

Structure parameters

• Common name: ain875
• Formula: C50 H46 Co4 N10 O8
• Calculated formula: C50 H46 Co4 N10 O8
• SMILES: [Co]1234567([Co]89%10%11%12%13([Co]%14%151([Co]28([O]39)([O]6%14)([O]%11%15)(Oc1[n]%13cccc1)([n]1ccccc1)[n]1c(O4)cccc1)([O]5%10)(Oc1[n]7cccc1)([n]1ccccc1)[n]1ccccc1O%12)[n]1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1
• 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: 11.6403 ± 0.0003 Å
• b: 11.6403 ± 0.0003 Å
• c: 17.0402 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2308.89 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No