Crystallography Open Database

Information card for entry 2311641

Preview

Coordinates	2311641.cif
Original IUCr paper	HTML

Structure parameters

Common name	'4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl) benzoic acid'
Formula	C14 H10 N4 O2
Calculated formula	C14 H10 N4 O2
SMILES	OC(=O)c1ccc(n2nnc(c3ncccc3)c2)cc1
Title of publication	Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine.
Authors of publication	Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2014
Journal volume	70
Journal issue	Pt 2
Pages of publication	379 - 389
a	10.597 ± 0.0017 Å
b	14.471 ± 0.002 Å
c	7.7343 ± 0.0012 Å
α	90°
β	90.121 ± 0.006°
γ	90°
Cell volume	1186 ± 0.3 Å³
Cell temperature	100 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	0.0966
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246067 (current)	2019-12-26	cif/ Adding structures of 2311634, 2311635, 2311636, 2311637, 2311638, 2311639, 2311640, 2311641 via cif-deposit CGI script.	2311641.cif