Information card for entry 4518673

Structure parameters

• Formula: C22 H24 N4 O14 P2 Ru
• Calculated formula: C22 H24 N4 O14 P2 Ru
• Title of publication: Fate of the Molecular Ru‒Phosphonate Water Oxidation Catalyst under Turnover Conditions
• Authors of publication: Vereshchuk, Nataliia; Holub, Jan; Gil-Sepulcre, Marcos; Benet-Buchholz, Jordi; Llobet, Antoni
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 5240 - 5247
• a: 9.8814 ± 0.0011 Å
• b: 18.093 ± 0.002 Å
• c: 15.1203 ± 0.0017 Å
• α: 90°
• β: 105.261 ± 0.002°
• γ: 90°
• Cell volume: 2607.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No