Crystallography Open Database

Information card for entry 2311334

Preview

Coordinates	2311334.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]benzene-1,2-dicarbonitrile
Formula	C18 H13 N5 O
Calculated formula	C18 H13 N5 O
SMILES	O(Cc1nnn(c1)Cc1ccccc1)c1cc(c(cc1)C#N)C#N
Title of publication	4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-oxy]benzene-1,2-dicarbo-nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations.
Authors of publication	Shamsudin, Norzianah; Tan, Ai Ling; Young, David J.; Jotani, Mukesh M.; Otero-de-la-Roza, A; Tiekink, Edward R. T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 4
Pages of publication	563 - 569
a	5.2454 ± 0.0005 Å
b	15.386 ± 0.0014 Å
c	19.042 ± 0.003 Å
α	90°
β	90.927 ± 0.01°
γ	90°
Cell volume	1536.6 ± 0.3 Å³
Cell temperature	100 ± 2 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	0.1146
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
245802 (current)	2019-12-25	cif/ Adding structures of 2311334 via cif-deposit CGI script.	2311334.cif