Crystallography Open Database

Information card for entry 7225300

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Structure parameters

Chemical name	3-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.Nc1[nH]nc[nH+]1
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	29.106 ± 0.004 Å
b	7.0395 ± 0.0009 Å
c	6.465 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1324.6 ± 0.3 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7225300.cif
183048	2016-05-20	cif/ Adding structures of 7225298, 7225299, 7225300, 7225301 via cif-deposit CGI script.	7225300.cif