Information card for entry 4029972

Structure parameters

• Formula: C38 H38.25 Cl N2 O2.13 P Pd
• Calculated formula: C38 H28 Cl N2 O2.125 P Pd
• SMILES: [Pd]12(c3c(O[P]1(c1ccccc1)c1ccccc1)cccc3C1=[N]2[C@H](CN1c1ccc(cc1)C)c1ccccc1)Cl.C(C)OCC.O
• Title of publication: PCN Pincer Palladium(II) Complex Catalyzed Enantioselective Hydrophosphination of Enones: Synthesis of Pyridine-Functionalized Chiral Phosphine Oxides as NCsp(3)O Pincer Preligands.
• Authors of publication: Hao, Xin-Qi; Huang, Juan-Juan; Wang, Tao; Lv, Jing; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9512 - 9530
• a: 20.891 ± 0.0004 Å
• b: 16.1795 ± 0.0003 Å
• c: 10.0364 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3392.36 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No