Crystallography Open Database

Information card for entry 2022330

2022329 << 2022330 >> 2022331

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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 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 F_obs	Yes

Version history

Revision	Date	Message	Files
262155 (current)	2021-02-23	cif/ hkl/ Adding structures of 2022330 via cif-deposit CGI script.	2022330.cif 2022330.hkl