Crystallography Open Database

Information card for entry 7243159

Preview

Coordinates	7243159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H N9 O6
Calculated formula	C4 H N9 O6
SMILES	o1nc(N(=O)=O)c(n1)/N(=O)=N/n1nc(N(=O)=O)nc1
Title of publication	[(3-Nitro-1H-1,2,4-triazol-1-yl)-NNO-azoxy]furazans: energetic materials containing an N(O)N‒N fragment
Authors of publication	Gulyaev, Dmitry A.; Klenov, Michael S.; Churakov, Aleksandr M.; Strelenko, Yurii A.; Fedyanin, Ivan V.; Lempert, David B.; Kosareva, Ekaterina K.; Kon'kova, Tatiana S.; Matyushin, Yurii N.; Tartakovsky, Vladimir A.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	39
Pages of publication	24013 - 24021
a	6.2831 ± 0.001 Å
b	6.0046 ± 0.001 Å
c	13.003 ± 0.002 Å
α	90°
β	91.56 ± 0.003°
γ	90°
Cell volume	490.39 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
267364 (current)	2021-07-08	cif/ Adding structures of 7243159, 7243160, 7243161 via cif-deposit CGI script.	7243159.cif