Information card for entry 4065085

Structure parameters

• Common name: 1393 rs [PdCl~2~((R,S~Fc~)-6)].CHCl~3~
• Chemical name: Dichloro[(R,S~p~)-1-(4,5-dihydrooxazol-2-yl)-2-[1-(N,N-dimethylamino)ethyl]- ferrocene-N,P]palladium chloroform solvate
• Formula: C18 H23 Cl5 Fe N2 O Pd
• Calculated formula: C18 H23 Cl5 Fe N2 O Pd
• SMILES: [Pd]1(Cl)(Cl)[N]2=C(OCC2)[c]23[Fe]456789%10([c]2([cH]6[cH]5[cH]34)[C@H]([N]1(C)C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101.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: 9.1951 ± 0.0014 Å
• b: 9.7544 ± 0.0014 Å
• c: 12.6054 ± 0.0019 Å
• α: 90°
• β: 96.612 ± 0.002°
• γ: 90°
• Cell volume: 1123.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No