Information card for entry 4126626

Structure parameters

• Formula: C29 H32 N4 O11 P Ru
• Calculated formula: C29 H28 N4 O11 P Ru
• 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: 11.0051 ± 0.0005 Å
• b: 12.0135 ± 0.0005 Å
• c: 13.5167 ± 0.0006 Å
• α: 91.283 ± 0.003°
• β: 104.321 ± 0.003°
• γ: 116.898 ± 0.002°
• Cell volume: 1525.42 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No