Crystallography Open Database

Information card for entry 7233163

Preview

Coordinates	7233163.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,6-Dibromo-4H-cyclopenta[1,2-b:5,4-b']dithiophen-4-one
Chemical name	2,6-Dibromo-4H-cyclopenta[1,2-b:5,4-b']dithiophen-4-one
Formula	C9 H2 Br2 O S2
Calculated formula	C9 H2 Br2 O S2
SMILES	Brc1sc2c(c1)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	7.2936 ± 0.001 Å
b	20.532 ± 0.003 Å
c	26.509 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3969.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0523
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
217080 (current)	2019-07-16	cif/ Adding structures of 7233163 via cif-deposit CGI script.	7233163.cif