Information card for entry 7118971

Structure parameters

• Chemical name: 2-Nitro-5-(pentafluorosulfanyl)-N-phenylaniline
• Formula: C12 H9 F5 N2 O2 S
• Calculated formula: C12 H9 F5 N2 O2 S
• SMILES: S(F)(F)(F)(F)(F)c1cc(Nc2ccccc2)c(N(=O)=O)cc1
• Title of publication: Oxidative nucleophilic aromatic amination of nitrobenzenes
• Authors of publication: V. V. Khutorianskyi; M. Sonawane; M. Posta; B. Klepetarova; P. Beier
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7237
• a: 11.8093 ± 0.0003 Å
• b: 10.6449 ± 0.0003 Å
• c: 10.6262 ± 0.0003 Å
• α: 90°
• β: 91.185 ± 0.003°
• γ: 90°
• Cell volume: 1335.52 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0328
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No