Information card for entry 4024145

Structure parameters

• Formula: C39 H34 Cl4 Fe O4 P2 Pd
• Calculated formula: C39 H34 Cl4 Fe O4 P2 Pd
• SMILES: [Pd]1([P]([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)C(=O)OC)[c]2([cH]7[cH]8[cH]9[c]%102C(=O)OC)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.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: 10.5308 ± 0.0005 Å
• b: 10.5308 ± 0.0005 Å
• c: 35.165 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3899.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No