Information card for entry 4037837

Structure parameters

• Formula: C34 H28.67 Br2 N2 O7.33 Pd
• Calculated formula: C34 H28.6666 Br2 N2 O7.3333 Pd
• Title of publication: One-Pot Cross-Coupling/C‒H Functionalization Reactions: Quinoline as a Substrate and Ligand through N‒Pd Interaction
• Authors of publication: Shanahan, Rachel M.; Hickey, Aobha; Bateman, Lorraine M.; Light, Mark E.; McGlacken, Gerard P.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 19.9231 ± 0.0003 Å
• b: 10.1765 ± 0.0002 Å
• c: 15.8477 ± 0.0004 Å
• α: 90°
• β: 93.433 ± 0.002°
• γ: 90°
• Cell volume: 3207.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No