Information card for entry 4102147

Structure parameters

• Formula: C20 H25 Br2 Cl2 N3 O Pd
• Calculated formula: C20 H25 Br2 Cl2 N3 O Pd
• SMILES: [Pd]12(Br)(Br)([n]3cccc4cccc(N1C(=O)C(C2)(C)C)c34)C#[N]C(C)(C)C.C(Cl)Cl
• Title of publication: Auxiliary-Assisted Palladium-Catalyzed Arylation and Alkylation of sp2 and sp3 Carbon-Hydrogen Bonds
• Authors of publication: Dmitry Shabashov; Olafs Daugulis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3965 - 3972
• a: 9.948 ± 0.0009 Å
• b: 10.5972 ± 0.0009 Å
• c: 11.8562 ± 0.001 Å
• α: 94.143 ± 0.001°
• β: 96.995 ± 0.001°
• γ: 96.737 ± 0.001°
• Cell volume: 1227.27 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No