Information card for entry 4087445

Structure parameters

• Formula: C56 H59 I O4 P2 Pd
• Calculated formula: C56 H59 I O4 P2 Pd
• SMILES: [Pd]12(c3c(cccc3[C@@H](CC(=O)c3ccccc3)[P]1(c1ccccc1)c1ccccc1)[C@@H](CC(=O)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)I.O(CC)CC.O(CC)CC
• Title of publication: Versatile Syntheses of Optically Pure PCE Pincer Ligands: Facile Modifications of the Pendant Arms and Ligand Backbones
• Authors of publication: Yang, Xiang-Yuan; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1582
• a: 13.4441 ± 0.0002 Å
• b: 13.4441 ± 0.0002 Å
• c: 49.8415 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7801.6 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No