Information card for entry 4347194

Structure parameters

• Formula: C45 H37 Br F12 N10 O2 P2 Ru2
• Calculated formula: C45 H37 Br F12 N10 O2 P2 Ru2
• SMILES: [Ru]123(n4[n]5[Ru]6([n]7c(c5c(Br)c4c4[n]1c(ccc4)c1[n]2cccc1)cccc7c1[n]6cccc1)([n]1ccccc1)([n]1ccccc1)[O]=C(O3)C)([n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 13.5233 ± 0.0008 Å
• b: 13.9267 ± 0.0007 Å
• c: 14.2648 ± 0.0008 Å
• α: 103.815 ± 0.004°
• β: 113.005 ± 0.004°
• γ: 91.383 ± 0.004°
• Cell volume: 2380.5 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No