Information card for entry 4067100

Structure parameters

• Common name: [PdCl2(R)-1a].3CHCl3 (1537)
• Chemical name: {(R)-[Diphenylphosphino-(2-diphenylphosphinophenyl)methyl]-ferrocene-P,P'}- dichloropalladium tris(trichloromethane) solvate
• Formula: C44 H37 Cl11 Fe P2 Pd
• Calculated formula: C44 H37 Cl11 Fe P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([C@@H]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of Exclusively Centrostereogenic 1,3-Bidentate Ferrocenyldiphosphane Ligands and Their Use in Enantioselective Hydrogenations
• Authors of publication: Lotz, Matthias; Schuecker, Raffael; Mereiter, Kurt; Knochel, Paul
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6503
• a: 11.0239 ± 0.0002 Å
• b: 18.0739 ± 0.0003 Å
• c: 11.9896 ± 0.0002 Å
• α: 90°
• β: 99.709 ± 0.001°
• γ: 90°
• Cell volume: 2354.65 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No