Crystallography Open Database

Information card for entry 1543330

Preview

Coordinates	1543330.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(5-octylthiophen-2-yl)quinoxaline
Formula	C40 H42 Br2 F2 N2 S4
Calculated formula	C40 H42 Br2 F2 N2 S4
SMILES	Brc1sc(c2c3nc(c(nc3c(c(F)c2F)c2sc(Br)cc2)c2sc(cc2)CCCCCCCC)c2sc(cc2)CCCCCCCC)cc1
Title of publication	Synthesis, optoelectronic properties and photovoltaic performances of wide band-gap copolymers based on dibenzosilole and quinoxaline units, rivals to P3HT
Authors of publication	Caffy, F.; Delbosc, N.; Chávez, P.; Lévêque, P.; Faure-Vincent, J.; Travers, J.-P.; Djurado, D.; Pécaut, J.; Grévin, B.; Lemaitre, N.; Leclerc, N.; Demadrille, R.
Journal of publication	Polym. Chem.
Year of publication	2016
Journal volume	7
Journal issue	25
Pages of publication	4160
a	16.7687 ± 0.0011 Å
b	18.2589 ± 0.0012 Å
c	20.607 ± 0.0012 Å
α	112.675 ± 0.006°
β	100.139 ± 0.005°
γ	92.575 ± 0.005°
Cell volume	5686.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1857
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
185678 (current)	2016-08-07	cif/ Updating files of 1543328, 1543329, 1543330 Original log message: Adding full bibliography for 1543328--1543330.cif.	1543330.cif
182960	2016-05-14	cif/ Adding structures of 1543328, 1543329, 1543330 via cif-deposit CGI script.	1543330.cif