Crystallography Open Database

Information card for entry 7233154

Preview

Coordinates	7233154.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(5-Pentafluorobenzoyl-thiophen-2-yl)-7-(thiophen-2-yl) -benzo[1,2-d:4,3-d']bis(thiazole)- 4,5-bis-(1,3-dioxolane)
Chemical name	2-(5-Pentafluorobenzoyl-thiophen-2-yl)-7-(thiophen-2-yl) -benzo[1,2-d:4,3-d']bis(thiazole)- 4,5-bis-(1,3-dioxolane)
Formula	C27 H13 F5 N2 O5 S4
Calculated formula	C27 H13 F5 N2 O5 S4
SMILES	s1c(C(=O)c2c(c(c(c(c2F)F)F)F)F)ccc1c1sc2c(n1)C1(OCCO1)C1(OCCO1)c1nc(sc21)c1sccc1
Title of publication	Benzo[1,2-b:6,5-b']dithiophene(dithiazole)-4,5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport
Authors of publication	Yulia A. Getmanenko; Marina Fonari; Chad Risko; Bhupinder Sandhu; Elena Galan; Lingyun Zhu; Paul Tongwa; Do Kyung Hwang; Sanjeev Singh; He Wang; Shree Prakash Tiwari; Yueh-Lin Loo; Jean-Luc Bredas; Bernard Kippelen; Tatiana Timofeeva; Seth R. Marder
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	1467 - 1481
a	40.227 ± 0.008 Å
b	7.2753 ± 0.0015 Å
c	20.654 ± 0.004 Å
α	90°
β	116.42 ± 0.03°
γ	90°
Cell volume	5413 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2616
Residual factor for significantly intense reflections	0.1661
Weighted residual factors for significantly intense reflections	0.3989
Weighted residual factors for all reflections included in the refinement	0.4616
Goodness-of-fit parameter for all reflections included in the refinement	1.401
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
217071 (current)	2019-07-16	cif/ Adding structures of 7233154 via cif-deposit CGI script.	7233154.cif