Information card for entry 4516221

Structure parameters

• Formula: C32 H32 N2 O4 Pd
• Calculated formula: C32 H32 N2 O4 Pd
• SMILES: [Pd]12(OC(=O)C[N]1(Cc1ccccc1)Cc1ccccc1)OC(=O)C[N]2(Cc1ccccc1)Cc1ccccc1
• 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: 19.9077 ± 0.0006 Å
• b: 12.8327 ± 0.0004 Å
• c: 22.0152 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5624.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No