Crystallography Open Database

Information card for entry 7250364

Preview

Coordinates	7250364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N4 O2
Calculated formula	C13 H19 N4 O2
Title of publication	Specific features of the spin density distribution and magnetic properties in a series of pyrazolyl-substituted nitronyl nitroxides: a magnetochemical and quantum chemical study
Authors of publication	Letyagin, Gleb; Chernavin, Platon A.; Maryunina, Kseniya; Tolstikov, Svyatoslav E.; Tretyakov, Evgeny V.; Romanenko, Galina; Bogomyakov, Artem
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2025
a	11.4485 ± 0.0005 Å
b	16.5913 ± 0.0008 Å
c	14.7557 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2802.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1319
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299591 (current)	2025-05-09	cif/ Adding structures of 7250360, 7250361, 7250362, 7250363, 7250364, 7250365, 7250366, 7250367 via cif-deposit CGI script.	7250364.cif