Crystallography Open Database

Information card for entry 1513095

Preview

Coordinates	1513095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 S8
Calculated formula	C30 H40 S8
SMILES	CCCCSc1c(/C=C/c2sc3c(c2SCCCC)scc3SCCCC)sc2c1scc2SCCCC
Title of publication	Tuning the Electronic Properties of Poly(thienothiophene vinylene)s via Alkylsulfanyl and Alkylsulfonyl Substituents
Authors of publication	Schneider, Julia A.; Dadvand, Afshin; Wen, Wen; Perepichka, Dmitrii F.
Journal of publication	Macromolecules
Year of publication	2013
Journal volume	46
Journal issue	23
Pages of publication	9231
a	6.6801 ± 0.0003 Å
b	11.517 ± 0.0004 Å
c	11.5244 ± 0.0005 Å
α	99.111 ± 0.002°
β	105.013 ± 0.002°
γ	101.559 ± 0.002°
Cell volume	818.02 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513095.cif
91689	2013-12-13	cif/ Adding structures of 1513095 via cif-deposit CGI script.	1513095.cif