Information card for entry 4067132

Structure parameters

• Common name: 1346 [PdCl2((R,S~Fc~)-3b)].CHCl~3~
• Chemical name: Dichloro[(R,S~Fc~)-1-trimethylsilyl-2- [α-(bis(3,5-bistrifluoromethylphenyl))phosphino-κP)- (2-diphenylphosphinophenyl)methyl-κP]-ferrocene-P,P] palladium trichloromethane solvate, [PdCl2((R,S~Fc~)-3b)].CHCl~3~
• Formula: C49 H39 Cl5 F12 Fe P2 Pd Si
• Calculated formula: C48.687 H38.687 Cl4.061 F12 Fe P2 Pd Si
• SMILES: [Pd]1(Cl)(Cl)[P]([C@@H]([c]23[c]4([Fe]56789%102([cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)[Si](C)(C)C)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(Cl)(Cl)Cl
• Title of publication: Synthesis of Ferrocenyl Diphosphine Ligands: Substitution of α-Methoxy or α-Dimethylamino Groups by Phosphines. Retention versus Inversion: A Stereochemical Study
• Authors of publication: Schuecker, Raffael; Weissensteiner, Walter; Mereiter, Kurt; Lotz, Matthias; Spindler, Felix
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6443
• a: 10.727 ± 0.0016 Å
• b: 13.3092 ± 0.0019 Å
• c: 18.395 ± 0.003 Å
• α: 90°
• β: 95.214 ± 0.002°
• γ: 90°
• Cell volume: 2615.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No