Information card for entry 4081035

Structure parameters

• Formula: C45 H38 B Cl4 F4 N O0 P2 Ru
• Calculated formula: C45 H38 B Cl4 F4 N P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Cl)[n]2c(C=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C=1)cccc2.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Mechanistic Study of Indolizine Heterocycle Formation by Ruthenium(II)-Assisted Three-Component Cross-Coupling/Cyclization
• Authors of publication: Zhang, Chunhong; Zhang, Hong; Zhang, Laiying; Wen, Ting Bin; He, Xumin; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3738
• a: 11.383 ± 0.0003 Å
• b: 12.83 ± 0.0005 Å
• c: 15.3047 ± 0.0004 Å
• α: 83.862 ± 0.003°
• β: 80.728 ± 0.002°
• γ: 87.617 ± 0.003°
• Cell volume: 2192.63 ± 0.12 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: 0.05
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No