Crystallography Open Database

Information card for entry 1506770

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Structure parameters

Formula	C16 H8 S3
Calculated formula	C16 H8 S3
SMILES	s1c2c(sc3c2cccc3)c2sc3c(c12)cccc3
Title of publication	General synthesis of thiophene and selenophene-based heteroacenes.
Authors of publication	Okamoto, Toshihiro; Kudoh, Kenichi; Wakamiya, Atsushi; Yamaguchi, Shigehiro
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	23
Pages of publication	5301 - 5304
a	7.933 ± 0.004 Å
b	26.589 ± 0.015 Å
c	5.906 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1245.8 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.218
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506770.cif
176729	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.	1506770.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506770.cif
50577	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506770 via cif-deposit CGI script.	1506770.cif