Information card for entry 4125766

Structure parameters

• Formula: C18 H13 N3 O Pd
• Calculated formula: C18 H13 N3 O Pd
• SMILES: [Pd]12(N(c3c4[n]2cccc4ccc3)C(=O)c2c1cccc2)[N]#CC
• Title of publication: Detailed Mechanistic Studies on Palladium-Catalyzed Selective C-H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling.
• Authors of publication: Deb, Arghya; Hazra, Avijit; Peng, Qian; Paton, Robert S.; Maiti, Debabrata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 763 - 775
• a: 6.6497 ± 0.0008 Å
• b: 13.959 ± 0.002 Å
• c: 16.001 ± 0.002 Å
• α: 90°
• β: 97.167 ± 0.012°
• γ: 90°
• Cell volume: 1473.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1825
• Residual factor for significantly intense reflections: 0.1212
• Weighted residual factors for significantly intense reflections: 0.2936
• Weighted residual factors for all reflections included in the refinement: 0.3805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No