Crystallography Open Database

Information card for entry 7233162

Preview

Coordinates	7233162.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,7-Dibromo-benzo[1,2-b:6,5-b']dithiophene-4,5-bis-(1,3-dioxolane)
Chemical name	2,7-Dibromo-benzo[1,2-b:6,5-b']dithiophene-4,5-bis-(1,3-dioxolane)
Formula	C14 H10 Br2 O4 S2
Calculated formula	C14 H10 Br2 O4 S2
SMILES	Brc1sc2c(c1)C1(OCCO1)C1(OCCO1)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	14.021 ± 0.004 Å
b	7.945 ± 0.002 Å
c	14.062 ± 0.004 Å
α	90°
β	95.009 ± 0.007°
γ	90°
Cell volume	1560.5 ± 0.7 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	0.026
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
217079 (current)	2019-07-16	cif/ Adding structures of 7233162 via cif-deposit CGI script.	7233162.cif