Crystallography Open Database

Information card for entry 7224783

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Structure parameters

Formula	C5 H4 N6 O9
Calculated formula	C5 H4 N6 O9
SMILES	O(C1NC(=O)NC(=O)N=1)CC(N(=O)=O)(N(=O)=O)N(=O)=O
Title of publication	Novel trinitroethanol derivatives: High energetic 2-(2,2,2-Trinitroethoxy)-1,3,5-triazines
Authors of publication	Gidaspov, Alexander A.; Zalomlenkov, Vladimir A.; Bakharev, Vladimir V.; Parfenov, Victor E.; Yurtaev, Evgeniy V.; Struchkova, Marina I.; Palysaeva, Nadezhda V.; Suponitsky, Kyrill; Lempert, David B.; Sheremetev, Aleksei B.
Journal of publication	RSC Adv.
Year of publication	2016
a	13.2903 ± 0.0013 Å
b	6.6865 ± 0.0007 Å
c	11.6787 ± 0.0012 Å
α	90°
β	93.175 ± 0.002°
γ	90°
Cell volume	1036.24 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	7224783.cif
180704	2016-04-02	cif/ Adding structures of 7224781, 7224782, 7224783 via cif-deposit CGI script.	7224783.cif