Information card for entry 4126625

Structure parameters

• Formula: C23 H23 Cl N4 O10 P Ru
• Calculated formula: C23 H23 Cl N4 O10 P Ru
• SMILES: [Ru]123(OP(=O)(O)c4[n]1c(ccc4)c1[n]2c(ccc1)C(=O)O3)([n]1ccc(cc1)C)[n]1ccc(cc1)C.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Lability and Basicity of Bipyridine-Carboxylate-Phosphonate Ligand Accelerate Single-Site Water Oxidation by Ruthenium-Based Molecular Catalysts.
• Authors of publication: Shaffer, David W.; Xie, Yan; Szalda, David J.; Concepcion, Javier J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.3762 ± 0.0005 Å
• b: 9.8211 ± 0.0004 Å
• c: 13.1712 ± 0.0006 Å
• α: 90°
• β: 96.17 ± 0.003°
• γ: 90°
• Cell volume: 1334.45 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No