Information card for entry 1502981

Structure parameters

• Formula: C58 H46 F18 N2 O5
• Calculated formula: C58 H46 F18 N2 O5
• SMILES: FC(F)(c1cc2C(=O)N(c3c(cccc3C(C)C)C(C)C)C(=O)c3cc(c4c5ccc6C(=O)N(C(=O)c7ccc(c1c4c23)c5c67)c1c(cccc1C(C)C)C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.OCC
• Title of publication: Direct functionalization of polycyclic aromatics via radical perfluoroalkylation.
• Authors of publication: Li, Yan; Li, Cheng; Yue, Wan; Jiang, Wei; Kopecek, Ralf; Qu, Jianqiang; Wang, Zhaohui
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2374 - 2377
• a: 15.213 ± 0.003 Å
• b: 14.512 ± 0.003 Å
• c: 25.763 ± 0.005 Å
• α: 90°
• β: 104.71 ± 0.03°
• γ: 90°
• Cell volume: 5501 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1654
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No