Crystallography Open Database

Information card for entry 1543329

Preview

Coordinates	1543329.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2'-(2,3-bis(5-octylthiophen-2-yl)quinoxaline-5,8-diyl)bis(5-bromothiazole)
Formula	C38 H42 Br2 N4 S4
Calculated formula	C38 H42 Br2 N4 S4
SMILES	Brc1sc(nc1)c1ccc(c2nc(c3sc(cc3)CCCCCCCC)c(nc12)c1sc(cc1)CCCCCCCC)c1sc(Br)cn1
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	9.0551 ± 0.0006 Å
b	10.0299 ± 0.0007 Å
c	22.0044 ± 0.0012 Å
α	91.596 ± 0.005°
β	97.865 ± 0.005°
γ	105.823 ± 0.006°
Cell volume	1900.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2292
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1543329.cif
182960	2016-05-14	cif/ Adding structures of 1543328, 1543329, 1543330 via cif-deposit CGI script.	1543329.cif