Information card for entry 4105406

Structure parameters

• Formula: C16 H78 Cl4 K2 N8 O82 Ru4 Si2 W20
• Calculated formula: C2 Cl4 K2 N O82 Ru4 Si2 W20
• SMILES: CNC.Cl[Ru]1234[O]=[W]567(O[W]89%10(=O)O[W]%11%12%13(=O)O[W]%14%15%16(=O)O[W]%17%18(=O)(O8)O[W]8%19(O%15)([O]%16%18[Si]%15([O]%10%13[W](O%11)(O9)(=O)(O5)O[W]59(O%12)(=O)O[W](O%14)(=O)(O8)([O]%155)=[O][Ru]5(Cl)(O9)(O2)O[Ru]28(Cl)(O4)O[Ru]4(Cl)(O5)(O3)=[O][W]359(O[W]%10%11%12(O[W]%13%14(=[O]2)(=O)O[W]2%15(=[O]8)(O[W]8%16%18(O[W]%20(=[O]4)(O3)(=O)[O]5[Si]3([O]%132)[O]2%18[W]4(O%15)(O%16)(O[W]2(O%20)(O8)(O[W]2(O%11)(O9)([O]%123[W](O%14)(O%10)(=O)(O2)O4)=O)=O)=O)=O)=O)=O)=O)[O]7[W](O%17)(O%19)(=O)(O6)O1)=O)=O.[K+].[K+].O.O.O.O
• Title of publication: Structural, Physicochemical, and Reactivity Properties of an All-Inorganic, Highly Active Tetraruthenium Homogeneous Catalyst for Water Oxidation
• Authors of publication: Yurii V. Geletii; Claire Besson; Yu Hou; Qiushi Yin; Djamaladdin G. Musaev; David Quiñonero; Rui Cao; Kenneth I. Hardcastle; Anna Proust; Paul Kögerler; Craig L. Hill
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17360 - 17370
• a: 14.7305 ± 0.0008 Å
• b: 19.6144 ± 0.0009 Å
• c: 20.8418 ± 0.001 Å
• α: 100.745 ± 0.003°
• β: 99.569 ± 0.003°
• γ: 94.958 ± 0.003°
• Cell volume: 5790.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1799
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2436
• Weighted residual factors for all reflections included in the refinement: 0.3063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No