Information card for entry 4515820

Structure parameters

• Formula: C48 H45 Cl3 F3 Fe N2 O6 P Pd S
• Calculated formula: C48 H45 Cl3 F3 Fe N2 O6 P Pd S
• SMILES: [Pd]123([P@@](N(CC)CC)(Oc4c(c5c(O)ccc6ccccc56)c5c(cccc5)cc4)[c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[cH]4[cH]9[cH]%10[cH]%11[c]%124C4=[N]1CCO4)C[CH]2=[CH]3c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.ClC(Cl)Cl
• 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: 11.5846 ± 0.0011 Å
• b: 16.3753 ± 0.0015 Å
• c: 25.133 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4767.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No