Information card for entry 4081033

Structure parameters

• Formula: C36.5 H30 B Cl F4 N O P
• Calculated formula: C36.5 H30 B Cl F4 N O P
• SMILES: [P+](c1ccccc1)(c1c(n2c(c1)cccc2)C(=C\c1ccccc1)/C(=O)C)(c1ccccc1)c1ccccc1.[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: 22.8041 ± 0.0013 Å
• b: 14.1895 ± 0.0006 Å
• c: 19.9794 ± 0.0009 Å
• α: 90°
• β: 93.628 ± 0.005°
• γ: 90°
• Cell volume: 6452 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.1462
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No