Information card for entry 4515825

Structure parameters

• Formula: C31 H24 N6 O4 Ru
• Calculated formula: C31 H24 N6 O4 Ru
• SMILES: [Ru]12([n]3c(C(=O)O2)cccc3c2n1c(cc2)c1nc(ccc1)C(=O)O)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
• Title of publication: The Role of Seven-Coordination in Ru-Catalyzed Water Oxidation
• Authors of publication: Matheu, Roc; Ertem, Mehmed Z.; Pipelier, Muriel; Lebreton, Jacques; Dubreuil, Didier; Benet-Buchholz, Jordi; Sala, Xavier; Tessier, Arnaud; Llobet, Antoni
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2039
• a: 17.4154 ± 0.0014 Å
• b: 17.0027 ± 0.0015 Å
• c: 9.3236 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No