Crystallography Open Database

Information card for entry 1507515

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Structure parameters

Formula	C9 H7 N S4
Calculated formula	C9 H7 N S4
SMILES	S(Cc1cccnc1)C1SC(=S)SC=1
Title of publication	A New Approach to 4-Alkylthio-1,3-dithiole-2-thione: An Unusual Reaction of a Zinc Complex of 1,3-Dithole-2-thione-4,5-dithiolate
Authors of publication	Jia, Chunyang; Zhang, Deqing; Xu, Wei; Zhu, Daoben
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	12
Pages of publication	1941
a	12.996 ± 0.003 Å
b	7.934 ± 0.002 Å
c	22.205 ± 0.004 Å
α	90°
β	109.62 ± 0.03°
γ	90°
Cell volume	2156.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507515.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.	1507515.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507515.cif
54221	2012-04-24	cif/ Adding structures of 1507514, 1507515 via cif-deposit CGI script.	1507515.cif