Information card for entry 4032432

Structure parameters

• Chemical name: 2-(4-Cyano-2,3,5,6-tetrafluorophenyl)-4,4,5,5-tetramethyl- 4,5-dihydro-1H-imidazol-3-oxide-1-oxyle
• Formula: C14 H12 F4 N3 O2
• Calculated formula: C14 H12 F4 N3 O2
• SMILES: C1(c2c(F)c(c(c(c2F)F)C#N)F)=N(C(C)(C)C(C)(C)[N]1=O)=O
• 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: 10.4901 ± 0.0013 Å
• b: 10.6393 ± 0.0012 Å
• c: 26.13 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2916.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No