Crystallography Open Database

Information card for entry 7248378

Preview

Coordinates	7248378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 N5 O5
Calculated formula	C8 H5 N5 O5
SMILES	o1nc(nc1N)c1cc(N(=O)=O)cc(c1)N(=O)=O
Title of publication	3-(3,5-Dinitrophenyl)-5-amino-1,2,4-oxadiazole: synthesis, structure and properties of a novel insensitive energetic material
Authors of publication	Zhao, Binshan; Kuang, Baolong; Sun, Mou; Wang, Tingwei; Zhang, Chao; Xu, Meiqi; Li, Cong; Lu, Zujia; Zhang, Jian-guo
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	19
Pages of publication	2491 - 2497
a	6.8806 ± 0.0004 Å
b	14.1354 ± 0.0008 Å
c	10.3877 ± 0.0005 Å
α	90°
β	103.677 ± 0.005°
γ	90°
Cell volume	981.66 ± 0.09 Å³
Cell temperature	116.7 ± 0.9 K
Ambient diffraction temperature	116.7 ± 0.9 K
Number of distinct elements	4
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	0.0732
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
292958 (current)	2024-07-05	cif/ Updating files of 7248377, 7248378 Original log message: Adding full bibliography for 7248377--7248378.cif.	7248378.cif
290756	2024-04-04	cif/ Adding structures of 7248377, 7248378 via cif-deposit CGI script.	7248378.cif