Crystallography Open Database

Information card for entry 4027609

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Structure parameters

Common name	TF-TF
Chemical name	2,5'-bithieno[3,2-b]furan
Formula	C12 H6 O2 S2
Calculated formula	C12 H6 O2 S2
SMILES	s1ccc2oc(cc12)c1sc2c(occ2)c1
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	10.3846 ± 0.0002 Å
b	20.5813 ± 0.0004 Å
c	4.71636 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1008.02 ± 0.03 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027609.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027609.cif
178455	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.	4027609.cif
81694	2013-04-16	cif/ Adding structures of 4027609 via cif-deposit CGI script.	4027609.cif