Information card for entry 1557142

Structure parameters

• Formula: C18 H20 Cl N3 O Pd
• Calculated formula: C18 H20 Cl N3 O Pd
• SMILES: c1ccc2c(ccc3c2[n]1[Pd]1(CC(C(=O)N31)(CC)CC)[N]#CC)Cl
• Title of publication: Photoexcited Pd(ii) auxiliaries enable light-induced control in C(sp3)‒H bond functionalisation
• Authors of publication: Czyz, Milena L.; Weragoda, Geethika K.; Horngren, Tyra H.; Connell, Timothy U.; Gomez, Daniel; O'Hair, Richard A. J.; Polyzos, Anastasios
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2455 - 2463
• a: 7.5074 ± 0.0004 Å
• b: 11.2005 ± 0.0006 Å
• c: 11.2581 ± 0.0005 Å
• α: 70.42 ± 0.004°
• β: 78.131 ± 0.004°
• γ: 84.462 ± 0.004°
• Cell volume: 872.46 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No