Information card for entry 4335425

Structure parameters

• Formula: C26 H26 N6 O4 Ru
• Calculated formula: C26 H26 N6 O4 Ru
• SMILES: C1(=O)c2cccc3c4cccc5C(=O)O[Ru]([n]23)([n]45)([n]2ccc(cc2)N(C)C)([n]2ccc(cc2)N(C)C)O1
• Title of publication: Insights into Ru-Based Molecular Water Oxidation Catalysts: Electronic and Noncovalent-Interaction Effects on Their Catalytic Activities
• Authors of publication: Lele Duan; Lei Wang; A. Ken Inge; Andreas Fischer; Xiaodong Zou; Licheng Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7844 - 7852
• a: 8.211 ± 0.004 Å
• b: 11.037 ± 0.008 Å
• c: 15.89 ± 0.02 Å
• α: 70.23 ± 0.08°
• β: 78.96 ± 0.06°
• γ: 77.86 ± 0.05°
• Cell volume: 1313 ± 2 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No