Information card for entry 4134334

Structure parameters

• Formula: C25 H28 F6 N5 O9 P3 Ru
• Calculated formula: C25 H28 F6 N5 O9 P3 Ru
• SMILES: [Ru]123([n]4c(cccc4c4cccc(c5cccc([n]25)P(=O)(O)O)[n]14)P(=O)(O3)O)([n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].O.O.O
• Title of publication: Second Coordination Sphere Effects in an Evolved Ru Complex Based on a Highly Adaptable Ligand Results in Rapid Water Oxidation Catalysis.
• Authors of publication: Vereshchuk, Nataliia; Matheu, Roc; Benet-Buchholz, Jordi; Pipelier, Muriel; Lebreton, Jacques; Dubreuil, Didier; Tessier, Arnaud; Gimbert-Suriñach, Carolina; Ertem, Mehmed Z.; Llobet, Antoni
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 33.6744 ± 0.0015 Å
• b: 9.5767 ± 0.0004 Å
• c: 19.9789 ± 0.0009 Å
• α: 90°
• β: 94.5214 ± 0.001°
• γ: 90°
• Cell volume: 6422.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No