Crystallography Open Database

Information card for entry 1511796

Preview

Coordinates	1511796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H6 O2 S2
Calculated formula	C10 H6 O2 S2
SMILES	O=C(C(=O)c1cccs1)c1cccs1
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	7.2737 ± 0.0009 Å
b	4.7577 ± 0.0005 Å
c	13.719 ± 0.0017 Å
α	90°
β	96.938 ± 0.004°
γ	90°
Cell volume	471.28 ± 0.1 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	0.037
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	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.	1511796.cif
132052	2015-02-19	cif/1/51/17/ (antanas@koala.ibt.lt) Fixing author names for CIFs 1511784, 1511795, 1511796, 1511797.	1511796.cif
85717	2013-05-07	cif/ Adding structures of 1511796 via cif-deposit CGI script.	1511796.cif