Crystallography Open Database

Information card for entry 4120036

4120035 << 4120036 >> 4120037

Preview

Coordinates	4120036.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(G)2-DNBTO
Chemical name	diguanidinium 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate
Formula	C6 H12 N14 O6
Calculated formula	C6 H12 N14 O6
SMILES	c1(nc(c2n(nc(n2)N(=O)=O)[O-])n(n1)[O-])N(=O)=O.[NH2+]=C(N)N.C(=[NH2+])(N)N
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	3.5347 ± 0.0012 Å
b	21.663 ± 0.005 Å
c	9.173 ± 0.003 Å
α	90°
β	95.64 ± 0.03°
γ	90°
Cell volume	699 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	4120036.cif
104935	2014-03-11	cif/ Adding structures of 4120036 via cif-deposit CGI script.	4120036.cif