Information card for entry 4125764

Structure parameters

• Formula: C19 H14 F N3 O Pd
• Calculated formula: C19 H14 F N3 O Pd
• SMILES: [Pd]12(N(c3c4[n]1cccc4ccc3)C(=O)Cc1c2cc(F)cc1)[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: 6.817 ± 0.003 Å
• b: 8.561 ± 0.004 Å
• c: 27.641 ± 0.012 Å
• α: 90°
• β: 90.536 ± 0.007°
• γ: 90°
• Cell volume: 1613.1 ± 1.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No