Crystallography Open Database

Information card for entry 7250361

Preview

Coordinates	7250361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Br N4 O2
Calculated formula	C12 H18 Br 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	6.439 ± 0.0005 Å
b	11.1141 ± 0.0009 Å
c	11.5261 ± 0.0009 Å
α	62.947 ± 0.006°
β	76.883 ± 0.006°
γ	89.549 ± 0.005°
Cell volume	711.1 ± 0.11 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	0.87
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7250361.cif