Crystallography Open Database

Information card for entry 1519815

1519814 << 1519815 >> 1519816

Preview

Coordinates	1519815.cif
External links	PubChem

Structure parameters

Formula	C10 H9 N3 O2
Calculated formula	C10 H9 N3 O2
SMILES	c1(c(cccc1)Cn1cncn1)C(=O)O
Title of publication	2-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	366
a	20.4199 ± 0.0005 Å
b	9.0684 ± 0.0004 Å
c	13.7141 ± 0.0003 Å
α	90°
β	132.07 ± 0.001°
γ	90°
Cell volume	1885.15 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519815.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519815.cif
137117	2015-05-21	cif/ Adding structures of 1519815 via cif-deposit CGI script.	1519815.cif