Crystallography Open Database

Information card for entry 2023123

2023122 << 2023123 >> 2023124

Preview

Coordinates	2023123.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(3<i>Z</i>)-4-[(4-Amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one
Formula	C6 H4 Br F3 N4 O2
Calculated formula	C6 H4 Br F3 N4 O2
Title of publication	Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one
Authors of publication	Guseinov, Firudin I.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Ovsyannikov, Viacheslav O.; Ugrak, Bogdan I.; Lavrova, Oksana M.; Samigullina, Aida I.; Bhattarai, Ajaya
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
a	4.95281 ± 0.00003 Å
b	14.0515 ± 0.0001 Å
c	13.5208 ± 0.0001 Å
α	90°
β	95.1372 ± 0.0006°
γ	90°
Cell volume	937.192 ± 0.011 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291818 (current)	2024-05-11	cif/ Adding structures of 2023123 via cif-deposit CGI script.	2023123.cif