Information card for entry 4082408

Structure parameters

• Chemical name: compound 13
• Formula: C68 H67 F6 Fe N O2 P Pd Sb
• Calculated formula: C68 H67 F6 Fe N O2 P Pd Sb
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([c]4(C4OC[C@@H]([N]1=4)C(C)C)[cH]6[cH]7[cH]58)[c]1([c]%12([c]%11([c]%10([c]91c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CCCC31.[Sb](F)(F)(F)([F-])(F)F.O(CC)CC
• 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: 10.5086 ± 0.0008 Å
• b: 12.1296 ± 0.001 Å
• c: 12.3843 ± 0.001 Å
• α: 96.876 ± 0.004°
• β: 105.251 ± 0.004°
• γ: 99.734 ± 0.004°
• Cell volume: 1478.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No