Information card for entry 7106646

Structure parameters

• Formula: C23 H29 Cl F3 N5 O3 Ru S
• Calculated formula: C23 H29 Cl F3 N5 O3 Ru S
• SMILES: [Ru]123456(Cl)([n]7ccccc7C7C=1N(N=N=7C)CC)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[O-]S(=O)(=O)C(F)(F)F.N#CC
• 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: 7.9511 ± 0.0002 Å
• b: 11.3181 ± 0.0003 Å
• c: 15.6143 ± 0.0005 Å
• α: 83.12 ± 0.002°
• β: 75.63 ± 0.002°
• γ: 80.116 ± 0.002°
• Cell volume: 1336.59 ± 0.07 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: 0.0566
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No