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Information card for entry 7117996
Preview
| Coordinates | 7117996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H15 B Br4 |
|---|---|
| Calculated formula | C26 H15 B Br4 |
| SMILES | Brc1c(B(c2c3c(Br)cccc3ccc2)c2c3c(Br)cccc3ccc2)c(Br)ccc1 |
| Title of publication | A boron-doped helicene as a highly soluble, benchtop-stable green emitter |
| Authors of publication | Schickedanz, Kai; Trageser, Timo; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 87 |
| Pages of publication | 15808 - 15810 |
| a | 12.6333 ± 0.0009 Å |
| b | 14.6789 ± 0.0007 Å |
| c | 12.1639 ± 0.0008 Å |
| α | 90° |
| β | 94.908 ± 0.006° |
| γ | 90° |
| Cell volume | 2247.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| 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. |
7117996.cif |
| 210724 | 2018-09-10 | cif/7/11/ Updating bibliography in entries 7117995-7118002. Marking entries 7117995-7117998 as duplicates of entries 7117999-7118002. |
7117996.cif |
| 169751 | 2015-10-26 | cif/ Adding structures of 7117995, 7117996, 7117997, 7117998, 7117999, 7118000, 7118001, 7118002 via cif-deposit CGI script. |
7117996.cif |
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Users of the data should acknowledge the original authors of the
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