Information card for entry 4032434

Structure parameters

• Chemical name: 4-((di(4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyle-yl) (perfluorophenyl)methyl)amino)-2,3,5,6-tetrafluoro-benzonitrile
• Formula: C28 H24 F9 N6 O4
• Calculated formula: C28 H24 F9 N6 O4
• SMILES: Fc1c(NC(c2c(F)c(F)c(F)c(F)c2F)(C2=N(=O)C(C([N]2=O)(C)C)(C)C)C2=N(=O)C(C(C)([N]2=O)C)(C)C)c(F)c(F)c(c1F)C#N
• Title of publication: Substitution of a Fluorine Atom in Perfluorobenzonitrile by a Lithiated Nitronyl Nitroxide.
• Authors of publication: Tretyakov, Evgeny V.; Fedyushin, Pavel A.; Panteleeva, Elena V.; Stass, Dmitri V.; Bagryanskaya, Irina Yu; Beregovaya, Irina V.; Bogomyakov, Artem S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4179 - 4185
• a: 10.0863 ± 0.0006 Å
• b: 12.4846 ± 0.0007 Å
• c: 13.1297 ± 0.0007 Å
• α: 76.259 ± 0.002°
• β: 78.474 ± 0.002°
• γ: 87.054 ± 0.002°
• Cell volume: 1573.62 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No