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Information card for entry 4002854
Preview
| Coordinates | 4002854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 'tetrakis(butane-1,4-bis(dimethylsulfonium)) octadecabromopentaplumbate dimethylformamide dimethylsulfoxide solvate' |
|---|---|
| Formula | C36.71 H92.71 Br18 N0.71 O2 Pb5 S9.29 |
| Calculated formula | C36.71 H92.71 Br18 N0.71 O2 Pb5 S9.29 |
| Title of publication | Broadband Emission with a Massive Stokes Shift from Sulfonium Pb–Br Hybrids |
| Authors of publication | Smith, Matthew D.; Watson, Brian L.; Dauskardt, Reinhold H.; Karunadasa, Hemamala I. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2017 |
| Journal volume | 29 |
| Journal issue | 17 |
| Pages of publication | 7083 |
| a | 10.5009 ± 0.0005 Å |
| b | 11.9576 ± 0.0005 Å |
| c | 17.2362 ± 0.0007 Å |
| α | 80.684 ± 0.002° |
| β | 76.252 ± 0.002° |
| γ | 88.259 ± 0.002° |
| Cell volume | 2074.47 ± 0.16 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0437 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.6888 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4002854.cif |
| 201596 | 2017-10-04 | cif/ Adding structures of 4002854 via cif-deposit CGI script. |
4002854.cif |
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Users of the data should acknowledge the original authors of the
structural data.