Information card for entry 1553005

Structure parameters

• Formula: C51 H46 B Cl4 F4 N O P2 Ru
• Calculated formula: C51 H46 B Cl4 F4 N O P2 Ru
• SMILES: [Ru]123(Cl)([P](c4ccccc4)(c4ccccc4)c4ccccc4)(Cl)[n]4c(C=C([P+](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]2=[CH]3/C(C(=[O]1)C)=C\C)cccc4.[B](F)(F)(F)[F-].ClCCl
• 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: 13.0587 ± 0.0004 Å
• b: 25.8151 ± 0.0007 Å
• c: 14.6635 ± 0.0004 Å
• α: 90°
• β: 95.876 ± 0.003°
• γ: 90°
• Cell volume: 4917.3 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No