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Information card for entry 4339763
Preview
| Coordinates | 4339763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H16 F3 N2 O3 P S2 |
|---|---|
| Calculated formula | C10 H16 F3 N2 O3 P S2 |
| SMILES | P(=S)(C)(C)[n+]1ccc(cc1)N(C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Coordination complexes of the dimethyl-thio-phosphonium cation and ligand exchange. |
| Authors of publication | Weigand, Jan J.; Burford, Neil; Mahnke, Devin; Decken, Andreas |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 19 |
| Pages of publication | 7689 - 7691 |
| a | 9.297 ± 0.003 Å |
| b | 11.347 ± 0.004 Å |
| c | 15.335 ± 0.005 Å |
| α | 98.446 ± 0.005° |
| β | 97.67 ± 0.005° |
| γ | 91.537 ± 0.005° |
| Cell volume | 1584.1 ± 0.9 Å3 |
| Cell temperature | 198 ± 1 K |
| Ambient diffraction temperature | 198 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339763.cif |
| 179500 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97. |
4339763.cif |
| 117526 | 2014-06-15 | cif/ Adding structures of 4339763 via cif-deposit CGI script. |
4339763.cif |
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Users of the data should acknowledge the original authors of the
structural data.