Information card for entry 4335591

Structure parameters

• Formula: C45 H41 F12 N7 O P2 Ru
• Calculated formula: C45 H41 F12 N7 O P2 Ru
• Title of publication: Water Oxidation with Mononuclear Ruthenium(II) Polypyridine Complexes Involving a Direct RuIV=O Pathway in Neutral and Alkaline Media
• Authors of publication: Yosra M. Badiei; Dmitry E. Polyansky; James T. Muckerman; David J. Szalda; Rubabe Haberdar; Ruifa Zong; Randolph P. Thummel; Etsuko Fujita
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8845 - 8850
• a: 15.6693 ± 0.0018 Å
• b: 18.5166 ± 0.0018 Å
• c: 16.0579 ± 0.0017 Å
• α: 90°
• β: 98.912 ± 0.007°
• γ: 90°
• Cell volume: 4602.8 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.1975
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No