Information card for entry 7106645

Structure parameters

• Formula: C20 H24 Cl F3 N4 O3 Ru S
• Calculated formula: C20 H24 Cl F3 N4 O3 Ru S
• SMILES: [Ru]123456(Cl)(=C7N(C)N=N(C)=C7c7cccc[n]17)[c]1(C(C)C)[cH]2[cH]3[c]4([cH]5[cH]61)C.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: 9.0688 ± 0.0002 Å
• b: 9.8428 ± 0.0002 Å
• c: 13.7787 ± 0.0003 Å
• α: 85.827 ± 0.002°
• β: 84.744 ± 0.002°
• γ: 70.41 ± 0.002°
• Cell volume: 1152.7 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No