Information card for entry 4124555

Structure parameters

• Formula: C29 H34 Cl2 Co4 F6 N4 O12 P
• Calculated formula: C29 H34 Cl2 Co4 F6 N4 O12 P
• SMILES: C1(C)=[O][Co]234567([n]8ccccc8)[O]8[Co]9%10%11%125([n]5ccccc5)([O]2[Co]25%136%11([n]6ccccc6)([O]3[Co]78%12%13([n]3ccccc3)([O]92)([O]=C(C)O5)OC(C)=[O]4)[O]=C(C)O%10)O1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• 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: 19.345 ± 0.005 Å
• b: 16.662 ± 0.005 Å
• c: 24.699 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7961 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No