Information card for entry 1512190

Structure parameters

• Formula: C34 H31 Cl P2 Pd
• Calculated formula: C34 H31 Cl P2 Pd
• SMILES: [Pd]12(Cl)[P](Cc3c2c(c(cc3C)C)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Chemoselective Transfer Hydrogenation of α,β-Unsaturated Ketones Catalyzed by Pincer-Pd Complexes Using Alcohol as a Hydrogen Source
• Authors of publication: Ding, Boqiang; Zhang, Zhenfeng; Liu, Yangang; Sugiya, Masashi; Imamoto, Tsuneo; Zhang, Wanbin
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3690
• a: 11.7377 ± 0.0002 Å
• b: 15.1357 ± 0.0003 Å
• c: 16.2481 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2886.61 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No