Crystallography Open Database

Information card for entry 8107302

Preview

Coordinates	8107302.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2-iodophenyl)-4-phenyl-1H-1,2,3-triazole
Formula	C14 H10 I N3
Calculated formula	C14 H10 I N3
SMILES	c1c(c2ccccc2)nnn1c1c(cccc1)I
Title of publication	The crystal structure of 1-(2-iodophenyl)-4-phenyl-1H-1,2,3-triazole, C14H10IN3
Authors of publication	Caracelli, Ignez; Teixeira, Wystan K. O.; de Albuquerque, Danilo Yano; Schwab, Ricardo S.; Tiekink, Edward R. T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1093 - 1096
a	8.0778 ± 0.0006 Å
b	11.1909 ± 0.001 Å
c	14.3114 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1293.72 ± 0.19 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
284393 (current)	2023-06-07	cif/ Adding structures of 8107302 via cif-deposit CGI script.	8107302.cif