Information card for entry 4124556

Structure parameters

• Formula: C21.5 H26 Co2 N4 O7.5 S0.5
• Calculated formula: C21.5 H26 Co2 N4 O7.5 S0.5
• Title of publication: Mechanistic Investigations of Water Oxidation by a Molecular Cobalt Oxide Analogue: Evidence for a Highly Oxidized Intermediate and Exclusive Terminal Oxo Participation.
• Authors of publication: Nguyen, Andy I.; Ziegler, Micah S.; Oña-Burgos, Pascual; Sturzbecher-Hohne, Manuel; Kim, Wooyul; Bellone, Donatela E.; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12865 - 12872
• a: 10.1252 ± 0.0004 Å
• b: 12.417 ± 0.0005 Å
• c: 20.7108 ± 0.0008 Å
• α: 95.165 ± 0.002°
• β: 94.724 ± 0.002°
• γ: 105.613 ± 0.002°
• Cell volume: 2482.13 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No