Information card for entry 4066973

Structure parameters

• Common name: [Pd(C3H5)((Sp,Sc)-3]BF4,
• Chemical name: Compound 4
• Formula: C34 H33 B F4 Fe N P Pd
• Calculated formula: C34 H33 B F4 Fe N P Pd
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([c]4([cH]6[cH]7[cH]58)C=[N]1[C@@H](C)c1ccccc1)[cH]1[cH]%12[cH]%11[cH]%10[cH]91)(c1ccccc1)c1ccccc1)[CH2]=[CH]2C3.[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Characterization of New, Chiral P−N Ligands and Their Use in Asymmetric Allylic Alkylation
• Authors of publication: Thiesen, Kurtis E.; Maitra, Kalyani; Olmstead, Marilyn M.; Attar, Saeed
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6334
• a: 9.0254 ± 0.0002 Å
• b: 9.6542 ± 0.0003 Å
• c: 9.77 ± 0.0003 Å
• α: 106.356 ± 0.003°
• β: 90.187 ± 0.002°
• γ: 110.903 ± 0.003°
• Cell volume: 757.95 ± 0.04 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No