Crystallography Open Database

Information card for entry 7233158

Preview

Coordinates	7233158.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,7-Dibromo-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
Chemical name	2,7-Dibromo-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
Formula	C10 H2 Br2 O2 S2
Calculated formula	C10 H2 Br2 O2 S2
SMILES	Brc1sc2c(c1)C(=O)C(=O)c1c2sc(Br)c1
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	21.681 ± 0.0017 Å
b	5.6778 ± 0.0005 Å
c	17.7679 ± 0.0014 Å
α	90°
β	104.249 ± 0.001°
γ	90°
Cell volume	2119.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0272
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
217075 (current)	2019-07-16	cif/ Adding structures of 7233158 via cif-deposit CGI script.	7233158.cif