Information card for entry 4081897

Structure parameters

• Formula: C55 H55 F6 O P3 Ru
• Calculated formula: C55 H55 F6 O P3 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C(C5CC(=C)COCC5(C)C)CC=C)[cH]5[cH]4[cH]3[cH]2[cH]15.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tandem Cyclization of Enynes Containing a Thioether or Ether Linkage via Ruthenium Allenylidene and Vinylidene Complexes
• Authors of publication: Feng, Yi-Jhen; Lo, Ji-Xian; Lin, Ying-Chih; Huang, Shou-Ling; Wang, Yu; Liu, Yi-Hung
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6379
• a: 12.86 ± 0.0003 Å
• b: 18.1133 ± 0.0004 Å
• c: 21.1609 ± 0.0005 Å
• α: 90°
• β: 99.838 ± 0.002°
• γ: 90°
• Cell volume: 4856.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No