Crystallography Open Database

Information card for entry 2311483

Preview

Coordinates	2311483.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Benzyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole
Formula	C15 H12 N4 O2
Calculated formula	C15 H12 N4 O2
SMILES	c1(cn(c2ccc(cc2)N(=O)=O)nn1)Cc1ccccc1
Title of publication	4-Benzyl-1-(4-nitro-phen-yl)-1<i>H</i>-1,2,3-triazole: crystal structure and Hirshfeld analysis.
Authors of publication	Zukerman-Schpector, Julio; Dallasta Pedroso, Sofia; Sousa Madureira, Lucas; Weber Paixão, Márcio; Ali, Akbar; Tiekink, Edward R. T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1716 - 1720
a	5.1962 ± 0.0001 Å
b	10.7814 ± 0.0003 Å
c	24.0067 ± 0.0006 Å
α	90°
β	90.256 ± 0.002°
γ	90°
Cell volume	1344.9 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.053
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1057
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
245919 (current)	2019-12-25	cif/ Adding structures of 2311483 via cif-deposit CGI script.	2311483.cif