Crystallography Open Database

Information card for entry 4103602

Preview

Coordinates	4103602.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ANTX
Chemical name	ammonium 5-nitro-2H-tetrazol-2-olate
Formula	C H4 N6 O3
Calculated formula	C H4 N6 O3
SMILES	c1(nn(nn1)[O-])N(=O)=O.[NH4+]
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	9.3989 ± 0.0004 Å
b	7.9263 ± 0.0003 Å
c	15.2618 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1136.98 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
178782 (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 4/10/36.	4103602.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103602.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103602.cif
26635	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103602 via cif-deposit CGI script.	4103602.cif