Information card for entry 4082407

Structure parameters

• Chemical name: compound 9b
• Formula: C66 H65 F6 Fe N O2 P Pd Sb
• Calculated formula: C66 H65 F6 Fe N O2 P Pd Sb
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([c]4(C4=[N]1[C@H](CO4)C(C)(C)C)[cH]6[cH]7[cH]58)[c]1([c]9([c]%10([c]%11([c]%121c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[CH]2C3.[Sb](F)(F)(F)(F)([F-])F.C(C)OCC
• Title of publication: Sterically Demanding Planar Chiral P,N Ligands by Diastereoselective Ortho Lithiation of Pentaphenylferrocenyloxazolines and Their Application to Palladium-Catalyzed Substitutions with Cyclic Allylic Acetates
• Authors of publication: Ayerbe Garcia, Marta; Frey, Wolfgang; Peters, René
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 1068
• a: 10.0029 ± 0.0007 Å
• b: 12.2952 ± 0.0009 Å
• c: 13.7628 ± 0.001 Å
• α: 64.84 ± 0.003°
• β: 69.496 ± 0.003°
• γ: 74.981 ± 0.003°
• Cell volume: 1422.82 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No