Information card for entry 4088583

Structure parameters

• Formula: C49 H53 Cl2 O2 P Ru S
• Calculated formula: C49 H53 Cl2 O2 P Ru S
• SMILES: [Ru]12(Sc3c(cc(cc3c3ccccc3)c3ccccc3)c3ccccc3)([P](c3c(O2)cccc3)(C(C)(C)C)C(C)(C)C)[O](c2c(C=1)cccc2)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: 12.8196 ± 0.0005 Å
• b: 17.038 ± 0.0006 Å
• c: 20.3621 ± 0.0007 Å
• α: 90°
• β: 105.436 ± 0.001°
• γ: 90°
• Cell volume: 4287.1 ± 0.3 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: 0.0558
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No