Information card for entry 4337404

Structure parameters

• Formula: C18 H20 F3 N4 O10 Ru S
• Calculated formula: C18 H20 F3 N4 O10 Ru S
• SMILES: C1(=O)c2cccc3c4cccc5C(=O)O[Ru](=C6N(C)C=CN6C)([n]23)([n]45)(O1)[OH2].C(F)(F)(F)S(=O)(=O)[O-].O.O
• Title of publication: Water Oxidation Catalyzed by Mononuclear Ruthenium Complexes with a 2,2'-Bipyridine-6,6'-dicarboxylate (bda) Ligand: How Ligand Environment Influences the Catalytic Behavior.
• Authors of publication: Staehle, Robert; Tong, Lianpeng; Wang, Lei; Duan, Lele; Fischer, Andreas; Ahlquist, Mårten S G; Sun, Licheng; Rau, Sven
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1307 - 1319
• a: 7.8661 ± 0.0015 Å
• b: 11.812 ± 0.0013 Å
• c: 13.031 ± 0.0014 Å
• α: 87.294 ± 0.012°
• β: 77.555 ± 0.009°
• γ: 86.783 ± 0.016°
• Cell volume: 1179.7 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No