Crystallography Open Database

Information card for entry 7234776

Preview

Coordinates	7234776.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,7-dioctyloxy-[1]benzothieno[3,2,b]benzothiophene
Formula	C30 H40 O2 S2
Calculated formula	C30 H40 O2 S2
SMILES	s1c2c(sc3c2ccc(OCCCCCCCC)c3)c2c1cc(OCCCCCCCC)cc2
Title of publication	Design, synthesis, chemical stability, packing, cyclic voltammetry, ionisation potential, and charge transport of [1]benzothieno[3,2-b][1]benzothiophene derivatives
Authors of publication	Christian Ruzie; Jolanta Karpinska; Anne Laurent; Lionel Sanguinet; Simon Hunter; Thomas D. Anthopoulos; Vincent Lemaur; Jerome Cornil; Alan R. Kennedy; Oliver Fenwick; Paolo Samori; Guillaume Schweicher; Basab Chattopadhyay; Yves Henri Geerts
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	4863 - 4879
a	5.5225 ± 0.0004 Å
b	8.0712 ± 0.0004 Å
c	31.0578 ± 0.0015 Å
α	94.482 ± 0.004°
β	92.994 ± 0.005°
γ	105.696 ± 0.005°
Cell volume	1324.76 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
220094 (current)	2019-10-28	cif/ Adding structures of 7234776, 7234777, 7234778, 7234779 via cif-deposit CGI script.	7234776.cif