Crystallography Open Database

Information card for entry 7234777

Preview

Coordinates	7234777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 O2 S2
Calculated formula	C28 H36 O2 S2
SMILES	s1c2c(sc3c2ccc(OCCCCC(C)C)c3)c2c1cc(OCCCCC(C)C)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	7.639 ± 0.003 Å
b	7.759 ± 0.003 Å
c	42.556 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	2522.3 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7234777.cif