Information card for entry 4516214

Structure parameters

• Formula: C30 H38 Fe2 N2 O4 Pd2
• Calculated formula: C30 H38 Fe2 N2 O4 Pd2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N](C)(C)C[c]14[c]53[Fe]36789%101([cH]4[cH]3[cH]56)[cH]1[cH]%10[cH]9[cH]8[cH]71)[N](C[c]13[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]([cH]18)[cH]%10[c]329)(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: 7.4139 ± 0.0008 Å
• b: 12.1658 ± 0.0012 Å
• c: 17.3075 ± 0.0018 Å
• α: 89.281 ± 0.003°
• β: 88.144 ± 0.003°
• γ: 71.583 ± 0.003°
• Cell volume: 1480.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No