Information card for entry 7018891

Structure parameters

• Formula: C42 H48 Cl3 N2 O8 P Pd
• Calculated formula: C42 H48 Cl3 N2 O8 P Pd
• SMILES: [Pd]12(c3ccc4ccccc4c3[C@H](C)[N]1(C)C)[NH](c1c(C)cc(C)cc1C)[C@H](C(=O)OC)[C@@H](C(=O)OC)[P]2(c1ccccc1)c1ccccc1.C(Cl)Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Chiral cyclopalladated complex promoted asymmetric synthesis of diester-substituted P,N-ligands via stepwise hydrophosphination and hydroamination reactions.
• Authors of publication: Chen, Ke; Pullarkat, Sumod A.; Ma, Mengtao; Li, Yongxin; Leung, Pak-Hing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5391 - 5400
• a: 11.2143 ± 0.0004 Å
• b: 17.4999 ± 0.0006 Å
• c: 11.5906 ± 0.0004 Å
• α: 90°
• β: 111.861 ± 0.002°
• γ: 90°
• Cell volume: 2111.08 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No