Crystallography Open Database

Information card for entry 8105079

Preview

Coordinates	8105079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N3
Calculated formula	C23 H17 N3
SMILES	c1(c(cccc1)C#Cc1ccccc1)c1cn(Cc2ccccc2)nn1
Title of publication	The crystal structure of 1-benzyl-4-(2-(phenylethynyl)phenyl)-1H-1,2,3-triazole, C23H17N3
Authors of publication	Liu, Quan; Xiong, Guowei; Chen, Yunfeng; Li, Yuanxiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	269 - 270
a	11.7817 ± 0.0014 Å
b	5.3165 ± 0.0006 Å
c	14.1747 ± 0.0016 Å
α	90°
β	95.731 ± 0.002°
γ	90°
Cell volume	883.43 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
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
274743 (current)	2022-04-28	cif/ Adding structures of 8105079 via cif-deposit CGI script.	8105079.cif