Crystallography Open Database

Information card for entry 1519874

1519873 << 1519874 >> 1519875

Preview

Coordinates	1519874.cif
External links	PubChem

Structure parameters

Chemical name	[2-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]methanol
Formula	C10 H11 N3 O
Calculated formula	C10 H11 N3 O
SMILES	c1nn(cn1)Cc1c(cccc1)CO
Title of publication	[2-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]methanol
Authors of publication	Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	282
a	12.7013 ± 0.0004 Å
b	16.5159 ± 0.0006 Å
c	4.3164 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	905.47 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	34
Hermann-Mauguin space group symbol	P n n 2
Hall space group symbol	P 2 -2n
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	1519874.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.	1519874.cif
137207	2015-05-22	cif/ Adding structures of 1519874 via cif-deposit CGI script.	1519874.cif