Crystallography Open Database

Information card for entry 1511795

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Structure parameters

Formula	C14 H8 O2 S3
Calculated formula	C14 H8 O2 S3
SMILES	s1cccc1C(=O)c1sc(cc1)C(=O)c1sccc1
Title of publication	Synthesis and Electrochemical and Computational Analysis of Two New Families of Thiophene-Carbonyl Molecules
Authors of publication	Zhou, Weidong; Hernández-Burgos, Kenneth; Burkhardt, Stephen E.; Qian, Hualei; Abru Héctor D.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	12
Pages of publication	6022
a	27.724 ± 0.002 Å
b	3.8968 ± 0.0003 Å
c	11.6473 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1258.31 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511795.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.	1511795.cif
132052	2015-02-19	cif/1/51/17/ (antanas@koala.ibt.lt) Fixing author names for CIFs 1511784, 1511795, 1511796, 1511797.	1511795.cif
85716	2013-05-07	cif/ Adding structures of 1511795 via cif-deposit CGI script.	1511795.cif