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Information card for entry 7053289
Preview
| Coordinates | 7053289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H3 F3 O2 S2 |
|---|---|
| Calculated formula | C3 H3 F3 O2 S2 |
| SMILES | S(SC(=O)OC)C(F)(F)F |
| Title of publication | Methoxycarbonyl trifluoromethyl disulfide, CH3OC(O)SSCF3: synthesis, structure and conformational properties |
| Authors of publication | Torrico-Vallejos, Sonia; Erben, Mauricio F.; Boese, Roland; Della Védova, Carlos O. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 7 |
| Pages of publication | 1365 |
| a | 6.4698 ± 0.0005 Å |
| b | 9.0499 ± 0.0008 Å |
| c | 12.57 ± 0.0011 Å |
| α | 97.219 ± 0.006° |
| β | 93.131 ± 0.005° |
| γ | 96.888 ± 0.005° |
| Cell volume | 723.07 ± 0.11 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1926 |
| Weighted residual factors for all reflections included in the refinement | 0.221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053289.cif |
| 180086 | 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 7/05/32. |
7053289.cif |
| 92974 | 2014-01-12 | cif/ Adding structures of 7053289 via cif-deposit CGI script. |
7053289.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.