Crystallography Open Database

Information card for entry 7233144

Preview

Coordinates	7233144.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,7-Bis-(pentafluorobenzoyl)-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
Chemical name	2,7-Bis-(pentafluorobenzoyl)-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
Formula	C24 H2 F10 O4 S2
Calculated formula	C24 H2 F10 O4 S2
SMILES	s1c(cc2c1c1sc(cc1C(=O)C2=O)C(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1c(F)c(F)c(F)c(F)c1F
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	6.9519 ± 0.0012 Å
b	7.871 ± 0.0013 Å
c	38.831 ± 0.007 Å
α	90°
β	92.118 ± 0.003°
γ	90°
Cell volume	2123.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
217061 (current)	2019-07-16	cif/ Adding structures of 7233144 via cif-deposit CGI script.	7233144.cif