Crystallography Open Database

Information card for entry 4103597

Preview

Coordinates	4103597.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-hydroxy-5-Nitrotetrazole
Chemical name	5-nitro-2H-tetrazol-2-ol
Formula	C H N5 O3
Calculated formula	C H N5 O3
SMILES	c1(nn(nn1)O)N(=O)=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	7.9946 ± 0.0006 Å
b	9.1402 ± 0.0006 Å
c	6.2269 ± 0.0004 Å
α	90°
β	99.584 ± 0.006°
γ	90°
Cell volume	448.66 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0437
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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.	4103597.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103597.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103597.cif
26630	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103597 via cif-deposit CGI script.	4103597.cif