Crystallography Open Database

Information card for entry 4105931

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Structure parameters

Formula	C10 H5 N O2 S2
Calculated formula	C10 H5 N O2 S2
SMILES	c12c(ccc3cccc(c13)SS2)N(=O)=O
Title of publication	Sulfur Monoxide Transfer from peri-Substituted Trisulfide-2-oxides to Dienes: Substituent Effects, Mechanistic Studies and Application in Thiophene Synthesis
Authors of publication	Richard S. Grainger; Bhaven Patel; Benson M. Kariuki; Louise Male; Neil Spencer
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5843 - 5852
a	4.0018 ± 0.0003 Å
b	12.8838 ± 0.0009 Å
c	18.0222 ± 0.0014 Å
α	90°
β	94.511 ± 0.005°
γ	90°
Cell volume	926.32 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0482
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105931.cif
178805	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/59.	4105931.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105931.cif
52713	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105931 via cif-deposit CGI script.	4105931.cif