Information card for entry 4022401

Structure parameters

• Chemical name: (R*Fc)-1-(tert-Butylsulfenyl)-2-(diphenylphosphino) ferrocenepalladium(II) chloride
• Formula: C26 H27 Cl2 Fe P Pd S
• Calculated formula: C26 H27 Cl2 Fe P Pd S
• SMILES: [Pd]1([S]([c]23[Fe]456789%10([c]2([P]1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]36)[cH]1[cH]%10[cH]9[cH]8[cH]71)C(C)(C)C)(Cl)Cl
• Title of publication: 1-Phosphino-2-sulfenylferrocenes as Planar Chiral Ligands in Enantioselective Palladium-Catalyzed Allylic Substitutions
• Authors of publication: Olga García Mancheño; Julián Priego; Silvia Cabrera; Ramón Gómez Arrayás; Tomás Llamas; Juan Carlos Carretero
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 3679 - 3686
• a: 9.7541 ± 0.0005 Å
• b: 15.9433 ± 0.0008 Å
• c: 16.9386 ± 0.0008 Å
• α: 90°
• β: 94.818 ± 0.001°
• γ: 90°
• Cell volume: 2624.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No