Information card for entry 4514844

Structure parameters

• Formula: C38 H30 F6 N2 O4 Pd S4
• Calculated formula: C38 H30 F6 N2 O4 Pd S4
• SMILES: C(C(=O)O[Pd]([n]1c2ccccc2sc1SCC/C=C/c1ccccc1)([n]1c2ccccc2sc1SCC/C=C/c1ccccc1)OC(=O)C(F)(F)F)(F)(F)F
• Title of publication: Synthetic and Mechanistic Studies of a Versatile Heteroaryl Thioether Directing Group for Pd(II) Catalysis
• Authors of publication: Romine, Andrew M.; Yang, Kin S.; Karunananda, Malkanthi K.; Chen, Jason S.; Engle, Keary M.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 7626
• a: 15.336 ± 0.001 Å
• b: 10.1947 ± 0.0007 Å
• c: 24.0955 ± 0.0013 Å
• α: 90°
• β: 98.408 ± 0.002°
• γ: 90°
• Cell volume: 3726.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No