Information card for entry 4087447

Structure parameters

• Formula: C34 H37 N2 O4 P Pd
• Calculated formula: C34 H37 N2 O4 P Pd
• SMILES: [Pd]12(c3c(cccc3C[N]1(C(C)C)C(C)C)[C@@H](CC(=O)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)ON(=O)=O
• 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: 9.3721 ± 0.0008 Å
• b: 16.0243 ± 0.0014 Å
• c: 20.1099 ± 0.0018 Å
• α: 90°
• β: 92.12 ± 0.003°
• γ: 90°
• Cell volume: 3018.1 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No