Crystallography Open Database

Information card for entry 4103598

Preview

Coordinates	4103598.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HNTX
Chemical name	hydroxylammonium 5-nitro-2H-tetrazol-2-olate
Formula	C H4 N6 O4
Calculated formula	C H4 N6 O4
SMILES	c1(nn(nn1)[O-])N(=O)=O.[NH3+]O
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	8.489 ± 0.005 Å
b	12.341 ± 0.005 Å
c	5.626 ± 0.005 Å
α	90 ± 0.005°
β	91.221 ± 0.005°
γ	90 ± 0.005°
Cell volume	589.3 ± 0.7 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	0.0349
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	4103598.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103598.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103598.cif
26631	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103598 via cif-deposit CGI script.	4103598.cif