Crystallography Open Database

Information card for entry 4335268

Preview

Coordinates	4335268.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1H-tetrazole-5-acetic acid
Formula	C3 H4 N4 O2
Calculated formula	C3 H4 N4 O2
SMILES	c1(CC(=O)O)[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	7.2196 ± 0.0011 Å
b	7.3128 ± 0.001 Å
c	10.0239 ± 0.0014 Å
α	90°
β	102.734 ± 0.003°
γ	90°
Cell volume	516.2 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0457
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4335268.cif
101177	2014-02-10	cif/ Adding structures of 4335268 via cif-deposit CGI script.	4335268.cif