Crystallography Open Database

Information card for entry 7054240

Preview

Coordinates	7054240.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[isopropoxy(thiocarbonyl)]disulfane
Formula	C8 H14 O2 S4
Calculated formula	C8 H14 O2 S4
SMILES	S(SC(=S)OC(C)C)C(=S)OC(C)C
Title of publication	Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl
Authors of publication	Juncal, Luciana C.; Tobón, Yeny A.; Piro, Oscar E.; Della Védova, Carlos O.; Romano, Rosana M.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	8
Pages of publication	3708
a	9.735 ± 0.001 Å
b	12.588 ± 0.003 Å
c	12.131 ± 0.002 Å
α	90°
β	112.65 ± 0.01°
γ	90°
Cell volume	1371.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0806
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180096 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/42.	7054240.cif
121729	2014-08-08	cif/ Updating files of 7054240 Original log message: Adding full bibliography for 7054240.cif.	7054240.cif
115014	2014-06-01	cif/ Adding structures of 7054240 via cif-deposit CGI script.	7054240.cif