Crystallography Open Database

Information card for entry 4107197

Preview

Coordinates	4107197.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,4-triazole-3,5-diamine (E)-1,2-bis(3-(trinitromethyl)-1H-1,2,4- triazol-5-yl)diazene methanol hydrate
Formula	C6 H11 N12 O8
Calculated formula	C6 H11 N12 O8
Title of publication	Synthesis and Promising Properties of a New Family of High-Density Energetic Salts of 5-Nitro-3-trinitromethyl-1H-1,2,4-triazole and 5,5'-Bis(trinitromethyl)-3,3'-azo-1H-1,2,4-triazole
Authors of publication	Venugopal Thottempudi; Jean'ne M. Shreeve
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19982 - 19992
a	6.041 ± 0.01 Å
b	8.879 ± 0.014 Å
c	14.65 ± 0.02 Å
α	77.063 ± 0.019°
β	79.437 ± 0.019°
γ	85.652 ± 0.018°
Cell volume	752 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1698
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
178817 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/71.	4107197.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107197.cif
54849	2012-04-30	cif/ Adding structures of 4107197 via cif-deposit CGI script.	4107197.cif