Information card for entry 4065087

Structure parameters

• Common name: 1452 RASC455 [PdCl~2~((4R,1'R,R~Fc~)-19)].2(CHCl~3~)
• Chemical name: Dichloro[(4R,1'R,R~Fc~)-2-(4,5-dihydro-4-phenyloxazol-2-yl)-1- [1-(diphenylphosphino)ethyl]-ferrocene-N,P]palladium bis(chloroform) solvate
• Formula: C35 H32 Cl8 Fe N O P Pd
• Calculated formula: C35 H32 Cl8 Fe N O P Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([C@@H]([c]23[cH]4[Fe]56789%102([c]3([cH]5[cH]46)C2OC[C@H]([N]1=2)c1ccccc1)[cH]1[cH]%10[cH]9[cH]8[cH]71)C)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis, Coordination Behavior, and Structural Features of Chiral Amino-, Pyrazolyl-, and Phosphino-Substituted Ferrocenyloxazolines and Their Application in Asymmetric Hydrogenations
• Authors of publication: Schuecker, Raffael; Zirakzadeh, Afrooz; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4711
• a: 9.3635 ± 0.0001 Å
• b: 16.4396 ± 0.0002 Å
• c: 13.0475 ± 0.0002 Å
• α: 90°
• β: 107.376 ± 0.001°
• γ: 90°
• Cell volume: 1916.78 ± 0.04 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: 0.0195
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No