Information card for entry 1573246

Structure parameters

• Formula: C61 H52 Cl2 F12 O9 P4 Ru2
• Calculated formula: C61 H52 Cl2 F12 O9 P4 Ru2
• SMILES: [Ru]123([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([OH2][Ru]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]=C(O2)C(F)(F)F)(OC(=[O]3)C(F)(F)F)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.C(Cl)Cl
• 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: 19.9752 ± 0.0007 Å
• b: 19.5957 ± 0.0008 Å
• c: 16.0602 ± 0.0005 Å
• α: 90°
• β: 96.739 ± 0.005°
• γ: 90°
• Cell volume: 6243 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.7 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No