Information card for entry 1573247

Structure parameters

• Formula: C41 H36 O6 P2 Ru
• Calculated formula: C41 H36 O6 P2 Ru
• SMILES: [Ru]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)(C#[O])[OH2]
• 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: 17.3865 ± 0.00012 Å
• b: 18.59091 ± 0.00014 Å
• c: 22.10176 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7143.97 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No