Crystallography Open Database

Information card for entry 4026199

Preview

Coordinates	4026199.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,7-bis(triisopropylsilyl)-benzo[2,1-b:3,4-b']dithiazole-4,5-dione
Chemical name	2,7-bis(triisopropylsilyl)-benzo[2,1-b:3,4-b']dithiazole-4,5-dione
Formula	C26 H42 N2 O2 S2 Si2
Calculated formula	C26 H42 N2 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	18.711 ± 0.005 Å
b	8.334 ± 0.002 Å
c	18.767 ± 0.005 Å
α	90°
β	97.692 ± 0.004°
γ	90°
Cell volume	2900.1 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4026199.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026199.cif
38549	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026199 via cif-deposit CGI script.	4026199.cif