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Information card for entry 4347979
Preview
| Coordinates | 4347979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H9 B2 Br3 S4 |
|---|---|
| Calculated formula | C9 H9 B2 Br3 S4 |
| SMILES | BrB1Sc2c(S1)ccc1[S]([B](Br)(Br)Sc21)C(C)C |
| Title of publication | New Selective Synthesis of Dithiaboroles as a Viable Pathway to Functionalized Benzenedithiolenes and Their Complexes. |
| Authors of publication | Schlindwein, Simon H.; Bader, Katharina; Sibold, Carlo; Frey, Wolfgang; Neugebauer, Petr; Orlita, Milan; Slageren, Joris van; Gudat, Dietrich |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 12 |
| Pages of publication | 6186 - 6194 |
| a | 7.6486 ± 0.0006 Å |
| b | 14.1797 ± 0.0009 Å |
| c | 15.0546 ± 0.0012 Å |
| α | 90° |
| β | 96.171 ± 0.002° |
| γ | 90° |
| Cell volume | 1623.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0388 |
| Weighted residual factors for all reflections included in the refinement | 0.0443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4347979.cif |
| 232609 | 2019-11-23 | cif/ Adding structures of 4347979 via cif-deposit CGI script. |
4347979.cif |
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Users of the data should acknowledge the original authors of the
structural data.