Information card for entry 4075763

Structure parameters

• Formula: C74 H60 Cl2 Co2 N2 O2 Pd
• Calculated formula: C74 H60 Cl2 Co2 N2 O2 Pd
• SMILES: [C]12(=[C]3([C]4(=[C]1(c1ccccc1)[Co]1567234[cH]2[cH]1[cH]5[cH]6[c]72C1=[N]([C@H](CO1)C)[Pd]([N]1[C@@H](C)COC=1[c]12[cH]3[cH]4[cH]5[cH]1[Co]1672345[C]2(=[C]1([C]6(=[C]72c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(Cl)Cl)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis oftert-Leucine-Derived Cobalt Oxazoline Palladacycles. Reversal of Palladation Diastereoselectivity and Application to the Asymmetric Rearrangement ofN-Aryl Trifluoroacetimidates
• Authors of publication: Prasad, R. Shyam; Anderson, Carolyn E.; Richards, Christopher J.; Overman, Larry E.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 77
• a: 17.3354 ± 0.0003 Å
• b: 17.6029 ± 0.0004 Å
• c: 19.3402 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5901.73 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No