Crystallography Open Database

Information card for entry 7051604

Preview

Coordinates	7051604.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2H-5-Nitrotetrazole
Chemical name	2H-5-Nitrotetrazole
Formula	C H N5 O2
Calculated formula	C H N5 O2
SMILES	[nH]1nnc(n1)N(=O)=O
Title of publication	Neutral 5-nitrotetrazoles: easy initiation with low pollution
Authors of publication	Klapötke, Thomas M.; Sabaté, Carles Miró; Stierstorfer, Jörg
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	1
Pages of publication	136
a	5.3358 ± 0.0004 Å
b	9.4799 ± 0.0007 Å
c	8.319 ± 0.0008 Å
α	90°
β	106.989 ± 0.009°
γ	90°
Cell volume	402.44 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0402
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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
180070 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/16.	7051604.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051604.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051604.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051604.cif