Information card for entry 4516217

Structure parameters

• Formula: C46 H60 N4 O6 Pd2
• Calculated formula: C46 H60 N4 O6 Pd2
• SMILES: c1c(cccc1)[C@H]1c2ccccc2[Pd]2([N]1(C)C)[O]=C(O[Pd]1([N]([C@@H](c3ccccc3)c3ccccc13)(C)C)[O]=C(O2)[C@@H](NC(=O)C)CC(C)C)[C@@H](NC(=O)C)CC(C)C
• Title of publication: Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid-Accelerated Enantioselective C‒H Functionalization
• Authors of publication: Gair, Joseph J.; Haines, Brandon E.; Filatov, Alexander S.; Musaev, Djamaladdin G.; Lewis, Jared C.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11386
• a: 20.0614 ± 0.0017 Å
• b: 9.2769 ± 0.0008 Å
• c: 13.7686 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2562.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No