Crystallography Open Database

Information card for entry 1559905

Preview

Coordinates	1559905.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl
Formula	C12 H16 N3 O2
Calculated formula	C12 H16 N3 O2
SMILES	c1cccc(C2=N(C(C)(C)C(C)(C)[N]2=O)=O)n1
Title of publication	Unconventional field induced phases in a quantum magnet formed by free radical tetramers
Authors of publication	Saùl, Andrès; Gauthier, Nicolas; Askari, Reza Moosavi; Côté, Michel; Maris, Thierry; Reber, Christian; Lannes, Anthony; Luneau, Dominique; Nicklas, Michael; Law, Joseph M.; Green, Elizabeth Lauren; Wosnitza, Jochen; Bianchi, Andrea Daniele; Feiguin, Adrian
Journal of publication	Physical Review B
Year of publication	2018
Journal volume	97
Pages of publication	064414
a	6.1471 ± 0.0002 Å
b	30.0605 ± 0.001 Å
c	12.9583 ± 0.0004 Å
α	90°
β	100.269 ± 0.002°
γ	90°
Cell volume	2356.14 ± 0.13 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0416
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260372 (current)	2021-01-02	cif/ Adding structures of 1559905 via cif-deposit CGI script.	1559905.cif