Information card for entry 4038898

Structure parameters

• Formula: C51 H47 Cl2 N2 P Pd
• Calculated formula: C51 H47 Cl2 N2 P Pd
• Title of publication: Well-Defined Palladium N-Heterocyclic Carbene Complexes: Direct C‒H Bond Arylation of Heteroarenes
• Authors of publication: Kumar, Anuj; Kumar, Manoj; Verma, Akhilesh K.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 15.5895 ± 0.0005 Å
• b: 14.6791 ± 0.0006 Å
• c: 19.4121 ± 0.0007 Å
• α: 90°
• β: 94.969 ± 0.003°
• γ: 90°
• Cell volume: 4425.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No