Information card for entry 1553003

Structure parameters

• Formula: C62 H54 B Cl8 F4 N O P2 Ru
• Calculated formula: C62 H54 B Cl8 F4 N O P2 Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(Cl)(Cl)[O]=C(C([CH]3=[CH]2C(=Cc2[n]1cccc2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl.[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: 12.818 ± 0.003 Å
• b: 14.788 ± 0.003 Å
• c: 16.847 ± 0.003 Å
• α: 72.67 ± 0.03°
• β: 86.64 ± 0.03°
• γ: 84.12 ± 0.03°
• Cell volume: 3031.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0776
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No