Information card for entry 4514615

Structure parameters

• Formula: C20 H17 N3 O Pd
• Calculated formula: C20 H17 N3 O Pd
• SMILES: [Pd]12([n]3c4c(N1C(=O)Cc1c(cccc21)C)cccc4ccc3)[N]#CC
• Title of publication: Orthogonal Selectivity in C‒H Olefination: Synthesis of Branched Vinylarene with Unactivated Aliphatic Substitution
• Authors of publication: Agasti, Soumitra; Mondal, Bhaskar; Achar, Tapas Kumar; Sinha, Soumya Kumar; Sarala Suseelan, Anjana; Szabo, Kalman J.; Schoenebeck, Franziska; Maiti, Debabrata
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 9606
• a: 22.1057 ± 0.0008 Å
• b: 22.1057 ± 0.0008 Å
• c: 6.7305 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2848.31 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No