Crystallography Open Database

Information card for entry 4027608

Preview

Coordinates	4027608.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FT-TF
Chemical name	5,5'-bithieno[3,2-b]furan
Formula	C12 H6 O2 S2
Calculated formula	C12 H6 O2 S2
SMILES	c1cc2sc(cc2o1)c1cc2c(cco2)s1
Title of publication	Regiochemical Effects of Furan Substitution on the Electronic Properties and Solid-State Structure of Partial Fused-Ring Oligothiophenes
Authors of publication	John T. Henssler; Adam J. Matzger
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9298 - 9303
a	10.68236 ± 0.00019 Å
b	3.83987 ± 0.00007 Å
c	12.9514 ± 0.0002 Å
α	90°
β	111.159 ± 0.001°
γ	90°
Cell volume	495.436 ± 0.015 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178455 (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 4/02/76.	4027608.cif
81693	2013-04-16	cif/ Adding structures of 4027608 via cif-deposit CGI script.	4027608.cif