Information card for entry 4066099

Structure parameters

• Formula: C49 H51 Cl6 F6 N P3 Ru
• Calculated formula: C49 H51 Cl6 F6 N P3 Ru
• SMILES: [Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C/C=C/C)c6ccccc6[C@@H]1[C@H](C)C=C)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C/C=C/C)c6ccccc6[C@H]1[C@@H](C)C=C)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Aza-Claisen Rearrangement in the Cyclization Reactions of Nitrogen-Containing Enynes via Ruthenium Vinylidene Complexes
• Authors of publication: Chiang, Pei-Yun; Lin, Ying-Chih; Wang, Yu; Liu, Yi-Hong
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5776
• a: 11.7327 ± 0.0001 Å
• b: 20.3209 ± 0.0003 Å
• c: 20.8078 ± 0.0002 Å
• α: 90°
• β: 90.761 ± 0.001°
• γ: 90°
• Cell volume: 4960.54 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No