Information card for entry 7041596

Structure parameters

• Formula: C38 H37 Cl3 N O4 P Pd
• Calculated formula: C38 H37 Cl3 N O4 P Pd
• SMILES: c12ccccc1C[N](C)(C)[Pd]12OC(=C([C@@H](c2cccc3c2cccc3)[P]1(c1ccccc1)c1ccccc1)C(=O)OC)OC.C(Cl)(Cl)Cl
• Title of publication: Efficient access to a designed phosphapalladacycle catalyst via enantioselective catalytic asymmetric hydrophosphination.
• Authors of publication: Li, Xi-Rui; Yang, Xiang-Yuan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1311 - 1316
• a: 9.4544 ± 0.0004 Å
• b: 15.4951 ± 0.0006 Å
• c: 12.6849 ± 0.0005 Å
• α: 90°
• β: 109.946 ± 0.0016°
• γ: 90°
• Cell volume: 1746.82 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No