Information card for entry 4131600

Structure parameters

• Formula: C48 H56 N4 O8 Pd4
• Calculated formula: C48 H56 N4 O8 Pd4
• Title of publication: Mechanistic Basis for Efficient, Site-Selective, Aerobic Catalytic Turnover in Pd-Catalyzed C-H Imidoylation of Heterocycle-Containing Molecules.
• Authors of publication: Tereniak, Stephen J.; Stahl, Shannon S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 41
• Pages of publication: 14533 - 14541
• a: 10.628 ± 0.003 Å
• b: 11.741 ± 0.0017 Å
• c: 19.964 ± 0.003 Å
• α: 103.971 ± 0.005°
• β: 99.063 ± 0.007°
• γ: 92.649 ± 0.011°
• Cell volume: 2378.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.91 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No