Crystallography Open Database

Information card for entry 7218305

Preview

Coordinates	7218305.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-3,3'-(diazene-1,2-diyl)bis(1,2,4-oxadiazol-5-amine) DMSO hydrate
Formula	C6 H12 N8 O4 S
Calculated formula	C6 H12 N8 O4 S
SMILES	o1nc(nc1N)N=Nc1noc(n1)N.S(=O)(C)C.O
Title of publication	Azo-substituted 1,2,4-oxadiazoles as insensitive energetic materials
Authors of publication	Shreeve, J. M.; Thottempudi, Venugopal; Zhang, Jiaheng; He, Chunlin
Journal of publication	RSC Adv.
Year of publication	2014
a	7.4439 ± 0.0008 Å
b	22.253 ± 0.003 Å
c	7.6787 ± 0.0009 Å
α	90°
β	97.771 ± 0.001°
γ	90°
Cell volume	1260.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0295
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218305.cif
124473	2014-10-02	cif/ Adding structures of 7218305 via cif-deposit CGI script.	7218305.cif