Crystallography Open Database

Information card for entry 4120037

4120036 << 4120037 >> 4120038

Preview

Coordinates	4120037.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(AG)2-DNBTO
Chemical name	di(diaminoguanidinium) 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate
Formula	C6 H14 N16 O6
Calculated formula	C6 H14 N16 O6
SMILES	c1(n(nc(n1)N(=O)=O)[O-])c1n(nc(n1)N(=O)=O)[O-].C(=[NH2+])(N)NN.C(=[NH2+])(N)NN
Title of publication	A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides
Authors of publication	Alexander A. Dippold; Thomas M. Klapötke
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9931 - 9938
a	22.093 ± 0.005 Å
b	3.6024 ± 0.0007 Å
c	19.531 ± 0.003 Å
α	90°
β	100.14 ± 0.015°
γ	90°
Cell volume	1530.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
178977 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120037.cif
104937	2014-03-11	cif/ Adding structures of 4120037 via cif-deposit CGI script.	4120037.cif