Information card for entry 2231618

Structure parameters

• Chemical name: 3,3,4,4-Tetrafluoro-1-[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyrrolidine
• Formula: C14 H12 F8 N2
• Calculated formula: C14 H12 F8 N2
• SMILES: FC1(F)CN(CC1(F)F)c1ccccc1N1CC(C(C1)(F)F)(F)F
• Title of publication: 3,3,4,4-Tetrafluoro-1-[2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyrrolidine
• Authors of publication: Wang, Jin; Zhong, Jun-Wen; Liu, Pei-Lian; Cao, Wan-Wan; Zeng, Zhuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2399
• a: 8.678 ± 0.003 Å
• b: 9.818 ± 0.003 Å
• c: 17.088 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1455.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes