Information card for entry 4027377

Structure parameters

• Formula: C54 H52 Cl N2 O2 P Pd S
• Calculated formula: C54 H52 Cl N2 O2 P Pd S
• SMILES: [Pd]1(c2ccc3ccccc3c2[C@@H](C)[N]1(C)C)(Cl)[P](c1ccccc1)(c1ccccc1)[C@@H](c1ccccc1)/C=C(c1ccccc1)/NS(=O)(=O)c1ccc(C)cc1.c1ccccc1
• Title of publication: Asymmetric Synthesis of Enaminophosphines via Palladacycle-Catalyzed Addition of Ph2PH to α,β-Unsaturated Imines
• Authors of publication: Yinhua Huang; Renta Jonathan Chew; Sumod A. Pullarkat; Yongxin Li; Pak-Hing Leung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6849 - 6854
• a: 13.8975 ± 0.0005 Å
• b: 15.3683 ± 0.0006 Å
• c: 21.8526 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4667.3 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No