Crystallography Open Database

Information card for entry 4026198

Preview

Coordinates	4026198.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,7-Bis-trimethylsilyl-benzo[2,1-b:3,4-b']dithiophene-4,5-dione
Chemical name	2,7-Bis-trimethylsilyl-benzo[2,1-b:3,4-b']dithiophene-4,5-dione
Formula	C16 H20 O2 S2 Si2
Calculated formula	C16 H20 O2 S2 Si2
Title of publication	Mono- and Dicarbonyl-Bridged Tricyclic Heterocyclic Acceptors: Synthesis and Electronic Properties
Authors of publication	Yulia A. Getmanenko; Chad Risko; Paul Tongwa; Eung-Gun Kim; Hong Li; Bhupinder Sandhu; Tatiana Timofeeva; Jean-Luc Brédas; Seth R. Marder
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2660 - 2671
a	15.36 ± 0.002 Å
b	12.783 ± 0.0016 Å
c	19.119 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3754 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178440 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/61.	4026198.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026198.cif
38548	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026198 via cif-deposit CGI script.	4026198.cif