Crystallography Open Database

Information card for entry 4335269

Preview

Coordinates	4335269.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl-2(1H-tetrazole-5-yl)acetate
Formula	C5 H8 N4 O2
Calculated formula	C5 H8 N4 O2
SMILES	c1(CC(=O)OCC)[nH]nnn1
Title of publication	Energetic High-Nitrogen Compounds: 5-(Trinitromethyl)-2H-tetrazole and -tetrazolates, Preparation, Characterization, and Conversion into 5-(Dinitromethyl)tetrazoles
Authors of publication	Ralf Haiges; Karl O. Christe
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7249 - 7260
a	9.784 ± 0.0003 Å
b	11.0429 ± 0.0004 Å
c	6.5982 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	712.89 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
179455 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/52.	4335269.cif
101178	2014-02-10	cif/ Adding structures of 4335269 via cif-deposit CGI script.	4335269.cif