Information card for entry 4024146

Structure parameters

• Formula: C40.5 H37 Cl3 Fe O4 P2 Pd
• Calculated formula: C40.5 H37 Cl3 Fe O4 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[c]36C(=O)OCC)[c]2([c]%10([cH]9[cH]8[cH]72)C(=O)OCC)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Novel C~2~-Symmetric Planar Chiral Diphosphine Ligands and Their Application in Pd-Catalyzed Asymmetric Allylic Substitutions
• Authors of publication: Delong Liu; Fang Xie; Wanbin Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6992 - 6997
• a: 10.4928 ± 0.0006 Å
• b: 17.4542 ± 0.001 Å
• c: 21.2109 ± 0.0013 Å
• α: 90°
• β: 91.888 ± 0.001°
• γ: 90°
• Cell volume: 3882.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No