Crystallography Open Database

Information card for entry 4103599

Preview

Coordinates	4103599.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TAGNTX
Chemical name	triaminoguanidinium 5-nitro-2H-tetrazol-2-olate
Formula	C2 H9 N11 O3
Calculated formula	C2 H9 N11 O3
SMILES	c1(nn([O-])nn1)N(=O)=O.C(=[NH+]N)(NN)NN
Title of publication	Nitrotetrazolate-2N-oxides and the Strategy of N-Oxide Introduction
Authors of publication	Michael Göbel; Konstantin Karaghiosoff; Thomas M. Klapötke; Davin G. Piercey; Jörg Stierstorfer
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17216 - 17226
a	10.267 ± 0.003 Å
b	12.622 ± 0.002 Å
c	7.37 ± 0.003 Å
α	90°
β	93.724 ± 0.005°
γ	90°
Cell volume	953.1 ± 0.5 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	0.0607
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
178781 (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 4/10/35.	4103599.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103599.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103599.cif
26632	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103599 via cif-deposit CGI script.	4103599.cif