Crystallography Open Database

Information card for entry 7214456

Preview

Coordinates	7214456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N4
Calculated formula	C16 H16 N4
SMILES	c1ccccc1c1nnn(c1)c1ccc(cc1)N(C)C
Title of publication	Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.
Authors of publication	Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	9064 - 9073
a	5.7857 ± 0.0005 Å
b	16.921 ± 0.002 Å
c	13.706 ± 0.0017 Å
α	90°
β	98.453 ± 0.004°
γ	90°
Cell volume	1327.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
180475 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/44.	7214456.cif
109650	2014-04-17	cif/ Adding structures of 7214456 via cif-deposit CGI script.	7214456.cif