Information card for entry 4131601

Structure parameters

• Formula: C12 H13 N3 O2 Pd
• Calculated formula: C12 H13 N3 O2 Pd
• SMILES: [Pd]1(N(OC)C(=O)c2c1cccc2)([N]#CC)[N]#CC
• 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: 10.0503 ± 0.0008 Å
• b: 8.7166 ± 0.0005 Å
• c: 15.0873 ± 0.0009 Å
• α: 90°
• β: 91.12 ± 0.003°
• γ: 90°
• Cell volume: 1321.46 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0158
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No