Crystallography Open Database

Information card for entry 7053219

Preview

Coordinates	7053219.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(1H-tetrazol-1-yl)acetic acid
Formula	C3 H4 N4 O2
Calculated formula	C3 H4 N4 O2
SMILES	n1nnn(c1)CC(=O)O
Title of publication	Energetic salts based on 1-methoxy-5-nitroiminotetrazole
Authors of publication	Joo, Young-Hyuk; Chung, Jin Hyuk; Cho, Soo Gyeong; Goh, Eun Mee
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	4
Pages of publication	1180
a	12.4884 ± 0.0007 Å
b	5.0947 ± 0.0003 Å
c	17.4942 ± 0.001 Å
α	90°
β	99.941 ± 0.001°
γ	90°
Cell volume	1096.35 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0416
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7053219.html