Information card for entry 7119169

Structure parameters

• Formula: C21 H11 F26 N O2
• Calculated formula: C21 H11 F26 N O2
• SMILES: FC(F)(c1cn(cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: beta-Perfluoroalkyl-substituted pyrrole as an anion-responsive pi-electronic system through a single NH moiety
• Authors of publication: Yohei Haketa; Ryota Takasago; Hiromitsu Maeda
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7364
• a: 12.37 ± 0.003 Å
• b: 12.834 ± 0.004 Å
• c: 18.49 ± 0.005 Å
• α: 98.783 ± 0.018°
• β: 91.487 ± 0.006°
• γ: 104.872 ± 0.007°
• Cell volume: 2797.3 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No