Information card for entry 4130825

Structure parameters

• Formula: C32 H41 B2 F8 Fe N7 O4
• Calculated formula: C32 H41 B2 F8 Fe N7 O4
• SMILES: [Fe]1234([N]5C(C)(C)COC=5c5[n]1c(C1=[N]2C(C)(CO1)C)ccc5)[n]1c(cccc1C1OCC([N]4=1)(C)C)C1=[N]3C(CO1)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Iron(II)-Catalyzed Intermolecular Aminofluorination of Unfunctionalized Olefins Using Fluoride Ion.
• Authors of publication: Lu, Deng-Fu; Zhu, Cheng-Liang; Sears, Jeffrey D.; Xu, Hao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11360 - 11367
• a: 16.8624 ± 0.0011 Å
• b: 18.8653 ± 0.0013 Å
• c: 22.9188 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7290.8 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No