Information card for entry 4514388

Structure parameters

• Formula: C23 H22 F6 N3 P Pd
• Calculated formula: C23 H22 F6 N3 P Pd
• SMILES: [Pd]123([n]4ccccc4CN4C=1N(c1c4cccc1)C)C[CH]2=[CH]3c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.7229 ± 0.0007 Å
• b: 13.9765 ± 0.0009 Å
• c: 13.8227 ± 0.0008 Å
• α: 90°
• β: 91.721 ± 0.001°
• γ: 90°
• Cell volume: 2263.8 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No