Crystallography Open Database

Information card for entry 4026322

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Structure parameters

Common name	BTT-dimer
Chemical name	BTT-dimer
Formula	C24 H10 S6
Calculated formula	C24 H10 S6
Title of publication	Synthesis and Characterization of Benzo[1,2-b:3,4-b':5,6-b'']trithiophene (BTT) Oligomers
Authors of publication	Tomoya Kashiki; Masahiro Kohara; Itaru Osaka; Eigo Miyazaki; Kazuo Takimiya
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4061 - 4070
a	16.683 ± 0.018 Å
b	3.89 ± 0.004 Å
c	17.188 ± 0.019 Å
α	90 ± 0.002°
β	115.15 ± 0.003°
γ	90 ± 0.002°
Cell volume	1009.7 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	0.869
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4026322.cif
178442	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 4/02/63.	4026322.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026322.cif
38674	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026322 via cif-deposit CGI script.	4026322.cif