Information card for entry 4517838

Structure parameters

• Formula: C61 H46 O P2 Pd
• Calculated formula: C61 H46 O P2 Pd
• SMILES: [Pd]12([P](c3c(c4c([P]1(c1ccccc1)c1ccccc1)ccc1c4cccc1)c1ccccc1cc3)(c1ccccc1)c1ccccc1)[CH](=[CH]2C(=O)/C=C/c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Highly Regioselective Hydrocarboxylation of Alkynes with Carbon Dioxide
• Authors of publication: Xiong, Wenfang; Shi, Fuxing; Cheng, Ruixiang; Zhu, Baiyao; Wang, Lu; Chen, Pengquan; Lou, Hongming; Wu, Wanqing; Qi, Chaorong; Lei, Ming; Jiang, Huanfeng
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 7968
• a: 18.3983 ± 0.0005 Å
• b: 13.9556 ± 0.0003 Å
• c: 20.8118 ± 0.0006 Å
• α: 90°
• β: 109.351 ± 0.003°
• γ: 90°
• Cell volume: 5041.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No