Crystallography Open Database

Information card for entry 1511797

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Structure parameters

Formula	C16 H8 O4 S3
Calculated formula	C16 H8 O4 S3
SMILES	s1c(C(=O)C(=O)c2sccc2)ccc1C(=O)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	17.4433 ± 0.0008 Å
b	7.3062 ± 0.0003 Å
c	11.3446 ± 0.0005 Å
α	90°
β	92.185 ± 0.002°
γ	90°
Cell volume	1444.75 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1511797.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.	1511797.cif
132052	2015-02-19	cif/1/51/17/ (antanas@koala.ibt.lt) Fixing author names for CIFs 1511784, 1511795, 1511796, 1511797.	1511797.cif
85718	2013-05-07	cif/ Adding structures of 1511797 via cif-deposit CGI script.	1511797.cif