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Information card for entry 7118620
Preview
| Coordinates | 7118620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H20 F3 N4 O3 P S3 |
|---|---|
| Calculated formula | C15 H20 F3 N4 O3 P S3 |
| SMILES | c1cc(cc[n+]1P([n+]1ccc(cc1)N(C)C)(=S)[S-])N(C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Tetra-cationic imidazoliumyl-substituted phosphorus-sulfur heterocycles from a cationic organophosphorus sulfide. |
| Authors of publication | Henne, Florian D.; Watt, Fabian A.; Schwedtmann, Kai; Hennersdorf, Felix; Kokoschka, Malte; Weigand, Jan J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2023 - 2026 |
| a | 8.3991 ± 0.0006 Å |
| b | 10.1015 ± 0.0007 Å |
| c | 13.5475 ± 0.0009 Å |
| α | 69.158 ± 0.001° |
| β | 78.162 ± 0.001° |
| γ | 84.594 ± 0.001° |
| Cell volume | 1051.08 ± 0.13 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118620.cif |
| 175118 | 2016-01-27 | cif/ Adding structures of 7118620 via cif-deposit CGI script. |
7118620.cif |
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Users of the data should acknowledge the original authors of the
structural data.