Information card for entry 4131599

Structure parameters

• Formula: C18 H25 N3 O2 Pd
• Calculated formula: C18 H25 N3 O2 Pd
• SMILES: [Pd]1(N(OC)C(=O)c2c1cccc2)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• 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: 9.6 ± 0.003 Å
• b: 10.02 ± 0.003 Å
• c: 11.759 ± 0.004 Å
• α: 109.47 ± 0.018°
• β: 104.215 ± 0.011°
• γ: 99.016 ± 0.016°
• Cell volume: 997.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.05 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: 0.0289
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No