Crystallography Open Database

Information card for entry 7225299

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Structure parameters

Chemical name	4-Amino-1,2,4-triazolium 2,2,2-trinitroethyl nitrocarbamate
Formula	C5 H7 N9 O10
Calculated formula	C5 H7 N9 O10
SMILES	O=N(=O)C(N(=O)=O)(N(=O)=O)COC(=O)N=N([O-])=O.Nn1c[nH+]nc1
Title of publication	Oxygen-rich anion based energetic salts with high detonation performances
Authors of publication	Li, Ying; Huang, Haifeng; Lin, Xiangyang; Pan, Renming; Yang, Jun
Journal of publication	RSC Adv.
Year of publication	2016
a	6.0529 ± 0.001 Å
b	9.9796 ± 0.0017 Å
c	11.0845 ± 0.0018 Å
α	77.305 ± 0.003°
β	82.986 ± 0.003°
γ	80.736 ± 0.003°
Cell volume	642.06 ± 0.18 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225299.cif
183048	2016-05-20	cif/ Adding structures of 7225298, 7225299, 7225300, 7225301 via cif-deposit CGI script.	7225299.cif