Information card for entry 4088582

Structure parameters

• Formula: C57 H74 Cl O P Ru S
• Calculated formula: C57 H74 Cl O P Ru S
• SMILES: [Ru]1(Cl)(Sc2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[O](C(C)C)c2ccccc2C=1.CCCCC
• 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: 12.419 ± 0.003 Å
• b: 15.046 ± 0.003 Å
• c: 27.038 ± 0.006 Å
• α: 90°
• β: 97.968 ± 0.003°
• γ: 90°
• Cell volume: 5003.4 ± 1.9 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: 0.1388
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No