Information card for entry 7106649

Structure parameters

• Formula: C24 H31 Cl F3 N5 O3 Ru S
• Calculated formula: C24 H31 Cl F3 N5 O3 Ru S
• SMILES: [Ru]123456(Cl)([n]7ccccc7C7C=1N(N=N=7C)C(C)C)[c]1(C(C)C)[cH]2[cH]3[c]4(C)[cH]5[cH]61.N#CC.O=S(=O)([O-])C(F)(F)F
• 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: 9.221 ± 0.0001 Å
• b: 10.6901 ± 0.0001 Å
• c: 27.7904 ± 0.0003 Å
• α: 90°
• β: 92.849 ± 0.001°
• γ: 90°
• Cell volume: 2736.01 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No