Information card for entry 7106647

Structure parameters

• Formula: C20 H24 F6 N8 O6 Ru S2
• Calculated formula: C20 H24 F6 N8 O6 Ru S2
• SMILES: [Ru]1([n]2ccccc2c2c1n(CC)n[n+]2C)([N]#CC)([N]#CC)([N]#CC)[N]#CC.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Tunable single-site ruthenium catalysts for efficient water oxidation
• Authors of publication: Lucile Bernet; Ralte Lalrempuia; Wadih Ghattas; Helge Muller-Bunz; Laura Vigara; Antoni Llobet; Martin Albrecht
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8058
• a: 12.2612 ± 0.0001 Å
• b: 15.4601 ± 0.0002 Å
• c: 16.5297 ± 0.0002 Å
• α: 90°
• β: 107.76 ± 0.001°
• γ: 90°
• Cell volume: 2984.03 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No