Information card for entry 4022720

Structure parameters

• Formula: C48 H40 Cl6 N O2 P3 Pd
• Calculated formula: C48 H40 Cl6 N O2 P3 Pd
• SMILES: c1(ccccc1)P(c1ccccc1)c1cc2ccccc2c2c1O[P@]1(N(C)C)Oc3c2c2ccccc2cc3[P](c2ccccc2)(c2ccccc2)[Pd]1(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Highly Enantioselective Hydrogenation of α-Dehydroamino Esters and Itaconates with Triphosphorous Bidentate Ligands and the Unprecedented Solvent Effect Thereof
• Authors of publication: Weicheng Zhang; Xumu Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1020 - 1023
• a: 11.187 ± 0.006 Å
• b: 36.661 ± 0.018 Å
• c: 12.087 ± 0.006 Å
• α: 90°
• β: 106.921 ± 0.009°
• γ: 90°
• Cell volume: 4742 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No