Information card for entry 2022330

Structure parameters

• Chemical name: 4-[4-(4,4,5,5-Tetramethyl-2-imidazoline-3-oxide-1-oxyl-2-yl)phenoxy]benzene-1,2-dicarbonitrile
• Formula: C21 H19 N4 O3
• Calculated formula: C21 H19 N4 O3
• SMILES: O(c1ccc(C#N)c(C#N)c1)c1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C
• Title of publication: Nitroxide radicals appended to phthalonitriles: synthesis, structural characterization and photophysical properties
• Authors of publication: Fidan, Ismail; Onal, Emel; Hirel, Catherine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• a: 10.575 ± 0.003 Å
• b: 17.149 ± 0.005 Å
• c: 10.615 ± 0.003 Å
• α: 90°
• β: 108.434 ± 0.014°
• γ: 90°
• Cell volume: 1826.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.1115
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes