Information card for entry 1573241

Structure parameters

• Formula: C72 H86 O9 P4 Ru2
• Calculated formula: C72 H86 O9 P4 Ru2
• SMILES: C1C[P]([Ru]23(OC(=O)C(C)(C)C)([O]=C(O[Ru]4([OH2]2)(OC(=O)C(C)(C)C)([O]=C(O3)C(C)(C)C)[P](CC[P]4(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyst speciation and deactivation in the ruthenium-mediated transformation of ethynyl-β-ionol to α,β-unsaturated esters for vitamin A synthesis
• Authors of publication: Saib, Asad; Goy, Roman; Medlock, Jonathan; Wüstenberg, Bettina; Kociok-Köhn, Gabriele; Lyall, Catherine L.; Lowe, John P.; Hintermair, Ulrich
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 355 - 375
• a: 13.34263 ± 0.0001 Å
• b: 22.71892 ± 0.00016 Å
• c: 22.67074 ± 0.00014 Å
• α: 90°
• β: 98.27 ± 0.0006°
• γ: 90°
• Cell volume: 6800.72 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No