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Information card for entry 4112779
Preview
Coordinates | 4112779.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H20 O S4 |
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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 Fobs | No |
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 |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.