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Information card for entry 4133004
Preview
| Coordinates | 4133004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H17 B N2 S2 |
|---|---|
| Calculated formula | C9 H17 B N2 S2 |
| SMILES | S1[B](=C2N(C=CN2C)C)(S1)C(C)(C)C |
| Title of publication | A Boradiselenirane and a Boraditellurirane: Isolable Heavy Analogs of Dioxiranes and Dithiiranes. |
| Authors of publication | Liu, Siyuan; Légaré, Marc-André; Hofmann, Alexander; Braunschweig, Holger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 36 |
| Pages of publication | 11223 - 11226 |
| a | 6.4382 ± 0.002 Å |
| b | 9.07 ± 0.003 Å |
| c | 10.891 ± 0.003 Å |
| α | 75.737 ± 0.008° |
| β | 77.099 ± 0.008° |
| γ | 74.734 ± 0.019° |
| Cell volume | 586 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133004.cif |
| 242857 | 2019-11-26 | cif/ Adding structures of 4133004 via cif-deposit CGI script. |
4133004.cif |
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Users of the data should acknowledge the original authors of the
structural data.