Crystallography Open Database

Information card for entry 1504777

Preview

Coordinates	1504777.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TD3T
Formula	C12 H4 O2 S5
Calculated formula	C12 H4 O2 S5
SMILES	S1(=O)(=O)c2c3sc4ccsc4c3sc2c2sccc12
Title of publication	Electronic modulation of fused oligothiophenes by chemical oxidation.
Authors of publication	Suzuki, Yoshitake; Okamoto, Toshihiro; Wakamiya, Atsushi; Yamaguchi, Shigehiro
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3393 - 3396
a	7.2532 ± 0.0018 Å
b	7.703 ± 0.002 Å
c	10.868 ± 0.003 Å
α	89.95 ± 0.006°
β	85.439 ± 0.006°
γ	84.83 ± 0.006°
Cell volume	602.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504777.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504777.cif
42356	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504777, 1504778, 1504779 via cif-deposit CGI script.	1504777.cif