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Information card for entry 7118621
Preview
| Coordinates | 7118621.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]1[P](=S)(=S)[n]1ccc(cc1)N(C)C)N(C)C.O=S(=O)([O-])C(F)(F)F |
| 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 | 6.5855 ± 0.0004 Å |
| b | 12.5308 ± 0.0006 Å |
| c | 12.4698 ± 0.0007 Å |
| α | 90° |
| β | 91.568 ± 0.002° |
| γ | 90° |
| Cell volume | 1028.64 ± 0.1 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 7 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
7118621.cif |
| 175119 | 2016-01-27 | cif/ Adding structures of 7118621 via cif-deposit CGI script. |
7118621.cif |
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Users of the data should acknowledge the original authors of the
structural data.