Information card for entry 1559189

Structure parameters

• Formula: C17 H20 N4 O3 Pd
• Calculated formula: C17 H20 N4 O3 Pd
• SMILES: [Pd]12([n]3n4c(c5[n]1cccc5)ccnc4cc3C(C2)(C)C)OC(=O)C.O
• Title of publication: Temperature-modulated selective C(sp3)−H or C(sp2)−H arylation through palladium catalysis
• Authors of publication: Gogula, Thirupathi; Zhang, Jinquan; Reddy, Madhava; Zhang, Shuaizhong; Zou, Hongbin
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 15.89 ± 0.008 Å
• b: 15.89 ± 0.008 Å
• c: 14.121 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3565 ± 3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No