Crystallography Open Database

Information card for entry 4301079

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Structure parameters

Formula	C12 H6 Cl4 S2
Calculated formula	C12 H6 Cl4 S2
SMILES	Sc1c(Cl)cc(Cl)cc1c1cc(Cl)cc(Cl)c1S
Title of publication	Synthesis and Coordination Properties of Chelating Dithiophenolate Ligands
Authors of publication	Joachim Ballmann; Michael G. G. Fuchs; Sebastian Dechert; Michael John; Franc Meyer
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	90 - 99
a	13.4957 ± 0.0006 Å
b	13.4293 ± 0.0005 Å
c	7.6701 ± 0.0003 Å
α	90°
β	99.86 ± 0.003°
γ	90°
Cell volume	1369.58 ± 0.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0278
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4301079.cif
179048	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10.	4301079.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301079.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301079.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301079.cif