Information card for entry 4124554

Structure parameters

• Common name: ain6815
• Formula: C29 H33 Cl2 Co4 F6 N4 O13.5 P
• Calculated formula: C29 H32 Cl2 Co4 F2.013 N4 O13.5 P0.3355
• 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: 41.9657 ± 0.0018 Å
• b: 22.9066 ± 0.0009 Å
• c: 10.0764 ± 0.0004 Å
• α: 90°
• β: 102.568 ± 0.002°
• γ: 90°
• Cell volume: 9454.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.156
• 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: Yes
• Has Fobs: No