Information card for entry 7106642

Structure parameters

• Formula: C72.5 H68.75 B2 N8.75 O0.25 Ru
• Calculated formula: C70 H64 B2 N8 Ru
• SMILES: [Ru]1([n]2ccccc2c2c1[n+](nn2C)c1ccccc1)([N]#CC)([N]#CC)([N]#CC)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 35.555 ± 0.003 Å
• b: 11.8292 ± 0.0009 Å
• c: 14.7547 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6205.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No