Information card for entry 4088581

Structure parameters

• Formula: C53 H57 Cl2 O4 P Ru S2
• Calculated formula: C53 H57 Cl2 O4 P Ru S2
• SMILES: [Ru]123([O]=S(O2)(c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)=O)(Sc1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)[O](c1c(C=3)cccc1)C(C)C.ClCCl
• Title of publication: Phosphine-Based Z-Selective Ruthenium Olefin Metathesis Catalysts
• Authors of publication: Smit, Wietse; Koudriavtsev, Vitali; Occhipinti, Giovanni; Törnroos, Karl W.; Jensen, Vidar R.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1825
• a: 13.0441 ± 0.001 Å
• b: 23.8002 ± 0.0018 Å
• c: 15.4295 ± 0.0012 Å
• α: 90°
• β: 94.932 ± 0.001°
• γ: 90°
• Cell volume: 4772.4 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No