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Information card for entry 4107584
Preview
| Coordinates | 4107584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107584.cif |
| 178821 | 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 |
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.