Crystallography Open Database

Information card for entry 7248377

Preview

Coordinates	7248377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H3 Cl3 N4 O5
Calculated formula	C9 H3 Cl3 N4 O5
SMILES	ClC(Cl)(Cl)c1onc(n1)c1cc(N(=O)=O)cc(N(=O)=O)c1
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	5.424 ± 0.0008 Å
b	10.6544 ± 0.0014 Å
c	11.243 ± 0.007 Å
α	90°
β	101.4 ± 0.03°
γ	90°
Cell volume	636.9 ± 0.4 Å³
Cell temperature	120.1 ± 0.2 K
Ambient diffraction temperature	120.1 ± 0.2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	7248377.cif
290756	2024-04-04	cif/ Adding structures of 7248377, 7248378 via cif-deposit CGI script.	7248377.cif