Information card for entry 1553004

Structure parameters

• Formula: C58 H54 B Cl10 F4 N O P2 Ru
• Calculated formula: C58 H54 B Cl10 F4 N O P2 Ru
• SMILES: [Ru]123(Cl)([P](c4ccccc4)(c4ccccc4)c4ccccc4)(Cl)[n]4c(C=C([P+](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]1=[CH]2C(c1ccccc1)C(=[O]3)C)cccc4.ClCCl.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: 1,2-Migration in the reactions of ruthenium vinyl carbene with propargyl alcohols
• Authors of publication: Zhou, Xiaoxi; Zhang, Chunhong; Lin, Yumei; He, Xumin; Zhang, Yan; Wang, Jianbo; Xia, Haiping
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1077
• a: 13.1474 ± 0.0008 Å
• b: 13.1912 ± 0.0007 Å
• c: 20.2329 ± 0.0012 Å
• α: 80.722 ± 0.005°
• β: 87.504 ± 0.005°
• γ: 63.196 ± 0.006°
• Cell volume: 3089.3 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No