Crystallography Open Database

Information card for entry 7224781

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Structure parameters

Formula	C9 H6 N12 O21
Calculated formula	C9 H6 N12 O21
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	10.9186 ± 0.0015 Å
b	17.007 ± 0.002 Å
c	35.3 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6554.9 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.2113
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7224781.cif
180704	2016-04-02	cif/ Adding structures of 7224781, 7224782, 7224783 via cif-deposit CGI script.	7224781.cif