Crystallography Open Database

Information card for entry 7228159

Preview

Coordinates	7228159.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DTBT
Chemical name	'4,7-dithien-2-yl-2,1,3-benzothiadiazole'
Formula	C14 H8 N2 S3
Calculated formula	C13.992 H7.59 N2 S2.992
Title of publication	Photophysical properties and excited state dynamics of 4,7-dithien-2-yl-2,1,3-benzothiadiazole
Authors of publication	Iagatti, Alessandro; Patrizi, Barbara; Basagni, Andrea; Marcelli, Agnese; Alessi, Andrea; Zanardi, Stefano; Fusco, Roberto; Salvalaggio, Mario; Bussotti, Laura; FOGGI, Paolo
Journal of publication	Phys. Chem. Chem. Phys.
Year of publication	2017
a	9.969 ± 0.001 Å
b	12.775 ± 0.001 Å
c	20.278 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2582.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for all reflections	0.1767
Weighted residual factors for significantly intense reflections	0.1483
Goodness-of-fit parameter for all reflections	0.997
Goodness-of-fit parameter for significantly intense reflections	1.091
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
195866 (current)	2017-04-29	cif/ Adding structures of 7228159 via cif-deposit CGI script.	7228159.cif