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Information card for entry 2242916
Preview
| Coordinates | 2242916.cif |
|---|---|
| Structure factors | 2242916.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 10,10'-Oxybis(9-thia-10-hydro-10-boraanthracene) |
|---|---|
| Formula | C24 H16 B2 O S2 |
| Calculated formula | C24 H16 B2 O S2 |
| SMILES | S1c2c(B(OB3c4c(Sc5c3cccc5)cccc4)c3c1cccc3)cccc2 |
| Title of publication | Polymorphism and pseudosymmetry of 10,10'-oxybis(9-thia-10-hydro-10-boraanthracene) |
| Authors of publication | Radtke, Julian; Lerner, Hans-Wolfram; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 690 - 694 |
| a | 13.2989 ± 0.0011 Å |
| b | 12.7097 ± 0.0007 Å |
| c | 23.33 ± 0.0016 Å |
| α | 90° |
| β | 93.727 ± 0.006° |
| γ | 90° |
| Cell volume | 3935 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242916.cif 2242916.hkl |
| 214792 | 2019-04-26 | cif/ hkl/ Adding structures of 2242916, 2242917 via cif-deposit CGI script. |
2242916.cif 2242916.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.