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Information card for entry 2022330
Preview
Coordinates | 2022330.cif |
---|---|
Structure factors | 2022330.hkl |
Original IUCr paper | HTML |
Chemical name | 4-[4-(4,4,5,5-Tetramethyl-2-imidazoline-3-oxide-1-oxyl-2-yl)phenoxy]benzene-1,2-dicarbonitrile |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
262155 (current) | 2021-02-23 | cif/ hkl/ Adding structures of 2022330 via cif-deposit CGI script. |
2022330.cif 2022330.hkl |
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Users of the data should acknowledge the original authors of the
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