Crystallography Open Database

Information card for entry 4003279

Preview

Coordinates	4003279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 S2
Calculated formula	C16 H16 S2
SMILES	c1c2c(CCC/C2=C2\c3ccsc3CCC2)sc1
Title of publication	Annulated Thienyl-Vinylene-Thienyl Building Blocks for π-Conjugated Copolymers: Ring Dimensions and Isomeric Structure Effects on π-Conjugation Length and Charge Transport
Authors of publication	Takai, Atsuro; Chen, Zhihua; Yu, Xinge; Zhou, Nanjia; Marks, Tobin J.; Facchetti, Antonio
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	16
Pages of publication	5772
a	22.031 ± 0.004 Å
b	8.6634 ± 0.0014 Å
c	6.8845 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1314 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	3
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for significantly intense reflections	0.2546
Weighted residual factors for all reflections included in the refinement	0.2626
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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
231484 (current)	2019-11-22	cif/ Adding structures of 4003279 via cif-deposit CGI script.	4003279.cif