Information card for entry 4119058

Structure parameters

• Formula: C55 H48 F3 N O4 P2 Pd S
• Calculated formula: C55 H48 F3 N O4 P2 Pd S
• SMILES: [Pd]12([P](c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N](C2)(Cc1ccccc1)Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Palladium-Catalyzed Vinylation of Aminals with Simple Alkenes: A New Strategy To Construct Allylamines
• Authors of publication: Yinjun Xie; Jianhua Hu; Yanyu Wang; Chungu Xia; Hanmin Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20613 - 20616
• a: 28.679 ± 0.0004 Å
• b: 15.9767 ± 0.0003 Å
• c: 22.2674 ± 0.0005 Å
• α: 90°
• β: 91.8471 ± 0.0015°
• γ: 90°
• Cell volume: 10197.5 ± 0.3 ų
• Cell temperature: 281 ± 4 K
• Ambient diffraction temperature: 281 ± 4 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No