Crystallography Open Database

Information card for entry 4107584

Preview

Coordinates	4107584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O2 S2
Calculated formula	C14 H12 O2 S2
SMILES	O=S1c2ccccc2CS(=O)Cc2ccccc12
Title of publication	Role of Sulfide Radical Cations in Electron Transfer Promoted Molecular Oxygenations at Sulfur
Authors of publication	Edward L. Clennan; Chen Liao
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4057 - 4068
a	7.6974 ± 0.0011 Å
b	8.6969 ± 0.0008 Å
c	10.5278 ± 0.0011 Å
α	101.214 ± 0.01°
β	96.25 ± 0.013°
γ	113.316 ± 0.012°
Cell volume	621.2 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178821 (current)	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 4/10/75.	4107584.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107584.cif
55270	2012-05-04	cif/ Adding structures of 4107584 via cif-deposit CGI script.	4107584.cif