Information card for entry 4347198

Structure parameters

• Formula: C55 H63 F12 N14 O2.5 P2 Ru2
• Calculated formula: C55 H63 F12 N14 O2.5 P2 Ru2
• Title of publication: Establishing the Family of Diruthenium Water Oxidation Catalysts Based on the Bis(bipyridyl)pyrazolate Ligand System.
• Authors of publication: Neudeck, Sven; Maji, Somnath; López, Isidoro; Dechert, Sebastian; Benet-Buchholz, Jordi; Llobet, Antoni; Meyer, Franc
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 2508 - 2521
• a: 14.5081 ± 0.0006 Å
• b: 14.5081 ± 0.0006 Å
• c: 29.8275 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6278.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No