Crystallography Open Database

Information card for entry 2311634

Preview

Coordinates	2311634.cif
Original IUCr paper	HTML

Structure parameters

Common name	'2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine'
Formula	C13 H10 N4
Calculated formula	C13 H10 N4
SMILES	c1c(c2ccccn2)nnn1c1ccccc1
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	22.6348 ± 0.0005 Å
b	5.825 ± 0.0001 Å
c	17.8421 ± 0.0004 Å
α	90°
β	113.007 ± 0.001°
γ	90°
Cell volume	2165.32 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0545
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
246067 (current)	2019-12-26	cif/ Adding structures of 2311634, 2311635, 2311636, 2311637, 2311638, 2311639, 2311640, 2311641 via cif-deposit CGI script.	2311634.cif