Information card for entry 4515818

Structure parameters

• Formula: C23 H21.5 F6 N3.5 P Pd
• Calculated formula: C23 H21.5 F6 N3.5 P Pd
• SMILES: [Pd]123([n]4ccccc4N4C=1N(c1c4cccc1)C)C[CH]2=[CH]3c1ccccc1.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Pd-Catalyzed Asymmetric Cyclopropanation Reaction of Acyclic Amides with Allyl and Polyenyl Carbonates. Experimental and Computational Studies for the Origin of Cyclopropane Formation
• Authors of publication: Huang, Jian-Qiang; Liu, Wei; Zheng, Bao-Hui; Liu, Xiu Yan; Yang, Zhen; Ding, Chang-Hua; Li, Hao; Peng, Qian; Hou, Xue-Long
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1964
• a: 11.993 ± 0.003 Å
• b: 17.981 ± 0.004 Å
• c: 22.586 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4871 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No