Crystallography Open Database

Information card for entry 7056071

Preview

Coordinates	7056071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-trinitromethyl-3-nitraminotriazole
Chemical name	5-trinitromethyl-3-nitraminotriazole
Formula	C3 H2 N8 O8
Calculated formula	C3 H2 N8 O8
SMILES	O=N(=O)Nc1[nH]nc(n1)C(N(=O)=O)(N(=O)=O)N(=O)=O
Title of publication	The energetic 3-trinitromethyl-5-nitramino-1H-1,2,4-triazole and nitrogen-rich salts
Authors of publication	Hermann, Tobias S.; Klapötke, Thomas M.; Krumm, Burkhard; Stierstorfer, Jörg
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	8
Pages of publication	3068
a	9.1597 ± 0.0007 Å
b	10.5684 ± 0.0007 Å
c	9.9433 ± 0.0007 Å
α	90°
β	101.11 ± 0.007°
γ	90°
Cell volume	944.51 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
196478 (current)	2017-05-06	cif/ Updating files of 7056071 Original log message: Adding full bibliography for 7056071.cif.	7056071.cif
194379	2017-03-21	cif/ Adding structures of 7056071 via cif-deposit CGI script.	7056071.cif