Information card for entry 1573248

Structure parameters

• Formula: C338 H309 O41 P16 Ru8
• Calculated formula: C338 H309 O41 P16 Ru8
• 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: 14.1251 ± 0.0004 Å
• b: 23.585 ± 0.0006 Å
• c: 23.8891 ± 0.0005 Å
• α: 88.9659 ± 0.0018°
• β: 76.443 ± 0.002°
• γ: 76.138 ± 0.002°
• Cell volume: 7505.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No