Information card for entry 4087449

Structure parameters

• Formula: C48 H38 Cl F O2 P2 Pd
• Calculated formula: C48 H38 Cl F O2 P2 Pd
• SMILES: [Pd]12(c3c(cc(cc3[C@H](CC(=O)c3ccccc3)[P]1(c1ccccc1)c1ccccc1)F)[C@H](CC(=O)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)Cl
• 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: 17.9347 ± 0.0017 Å
• b: 9.6113 ± 0.0008 Å
• c: 23.039 ± 0.002 Å
• α: 90°
• β: 91.492 ± 0.004°
• γ: 90°
• Cell volume: 3970 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No