Crystallography Open Database

Information card for entry 4112779

Preview

Coordinates	4112779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 O S4
Calculated formula	C12 H20 O S4
SMILES	S1SS[C@@H]2S(=O)C=C([C@]12C(C)(C)C)C(C)(C)C.S1SS[C@H]2S(=O)C=C([C@@]12C(C)(C)C)C(C)(C)C
Title of publication	Reversible Disulfur Monoxide (S2O)-Forming Retro-Diels-Alder Reaction. Disproportionation of S2O to Trithio-Ozone (S3) and Sulfur Dioxide (SO2) and Reactivities of S2O and S3
Authors of publication	Juzo Nakayama; Satoshi Aoki; Jun Takayama; Akira Sakamoto; Yoshiaki Sugihara; Akihiko Ishii
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9085 - 9093
a	8.002 ± 0.0012 Å
b	9.086 ± 0.0013 Å
c	11.798 ± 0.003 Å
α	69.516 ± 0.006°
β	83.248 ± 0.006°
γ	67.72 ± 0.02°
Cell volume	743.4 ± 0.3 Å³
Cell temperature	298 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	0.1379
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.1979
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112779.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112779.cif
65192	2012-09-05	cif/ Adding structures of 4112779 via cif-deposit CGI script.	4112779.cif