Information card for entry 4515819

Structure parameters

• Formula: C47 H44 F3 Fe N2 O6 P Pd S
• Calculated formula: C47 H44 F3 Fe N2 O6 P Pd S
• SMILES: [Pd]123([P@](N(CC)CC)(Oc4ccc5ccccc5c4c4c(O)ccc5ccccc45)[c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[c]4([cH]9[cH]%10[cH]%11[cH]%124)C4=[N]1CCO4)C[CH]2=[CH]3c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 11.4924 ± 0.0008 Å
• b: 18.4018 ± 0.0013 Å
• c: 20.7858 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4395.8 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 9
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No