Information card for entry 4081034

Structure parameters

• Formula: C65 H58 B0 Cl8 F0 N O P3 Ru
• Calculated formula: C65 H58 Cl8 N O P3 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[OH]C(C(=C2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2[n]1cccc2.[Cl-].ClCCl.ClCCl.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: 12.9636 ± 0.0003 Å
• b: 20.3607 ± 0.0007 Å
• c: 23.0029 ± 0.0007 Å
• α: 90°
• β: 94.751 ± 0.003°
• γ: 90°
• Cell volume: 6050.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No