Crystallography Open Database

Information card for entry 4112778

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Structure parameters

Formula	C12 H20 O2 S3
Calculated formula	C12 H20 O2 S3
SMILES	S1([C@@H]2SS([C@H]1C(=C2C(C)(C)C)C(C)(C)C)=O)=O.S1([C@H]2SS([C@@H]1C(=C2C(C)(C)C)C(C)(C)C)=O)=O
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	8.569 ± 0.0014 Å
b	11.644 ± 0.002 Å
c	27.952 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2789 ± 0.8 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112778.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112778.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112778.cif
65191	2012-09-05	cif/ Adding structures of 4112778 via cif-deposit CGI script.	4112778.cif