Information card for entry 4075651

Structure parameters

• Formula: C37 H32 Cl4 O4 P2 Pd S
• Calculated formula: C37 H32 Cl4 O4 P2 Pd S
• SMILES: [Pd]1(Cl)(Cl)[S]=P(C2=C([C@H]3C(=C([P@@]12C(=C3C(=O)OC)C(=O)OC)c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Synthesis of 1-Phosphabarrelene Phosphine Sulfide Substituted Palladium(II) Complexes: Application in the Catalyzed Suzuki Cross-Coupling Process and in the Allylation of Secondary Amines
• Authors of publication: Piechaczyk, Olivier; Doux, Marjolaine; Ricard, Louis; le Floch, Pascal
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1204
• a: 11.088 ± 0.001 Å
• b: 17.28 ± 0.001 Å
• c: 19.366 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3710.5 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No