Information card for entry 1512191

Structure parameters

• Formula: C37 H35 Cl3 O2 P2 Pd
• Calculated formula: C37 H35 Cl3 O2 P2 Pd
• SMILES: [Pd]12([P](Cc3c2c(c(cc3C)C)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C.ClC(Cl)Cl
• 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: 15.6441 ± 0.0008 Å
• b: 11.9037 ± 0.0004 Å
• c: 20.3524 ± 0.0011 Å
• α: 90°
• β: 111.491 ± 0.006°
• γ: 90°
• Cell volume: 3526.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No