Information card for entry 4514616

Structure parameters

• Formula: C23 N3 O Pd
• Calculated formula: C23 N3 O Pd
• SMILES: [Pd]12(c3cccc(c3CC(=O)N2c2cccc3ccc[n]1c23)C)[n]1ccccc1
• 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: 9.6348 ± 0.0003 Å
• b: 10.7198 ± 0.0003 Å
• c: 11.5837 ± 0.0003 Å
• α: 105.639 ± 0.002°
• β: 103.125 ± 0.002°
• γ: 104.695 ± 0.003°
• Cell volume: 1056.88 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No