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Information card for entry 2238736
Preview
| Coordinates | 2238736.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3,8-Dibromobenzocyclo-octateraene |
|---|---|
| Chemical name | (5<i>Z</i>,7<i>Z</i>,9<i>Z</i>)-5,10-Dibromobenzo[8]annulene |
| Formula | C12 H8 Br2 |
| Calculated formula | C12 H8 Br2 |
| SMILES | BrC1=CC=CC=C(c2c1cccc2)Br |
| Title of publication | (5<i>Z</i>,7<i>Z</i>,9<i>Z</i>)-5,10-Dibromobenzo[8]annulene |
| Authors of publication | Bender, Christopher O.; Boeré, René T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1641 |
| a | 8.5289 ± 0.0005 Å |
| b | 8.363 ± 0.0005 Å |
| c | 15.5645 ± 0.0009 Å |
| α | 90° |
| β | 105.298 ± 0.0006° |
| γ | 90° |
| Cell volume | 1070.83 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0207 |
| Residual factor for significantly intense reflections | 0.0174 |
| Weighted residual factors for significantly intense reflections | 0.0385 |
| Weighted residual factors for all reflections included in the refinement | 0.0394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238736.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238736.cif |
| 91144 | 2013-12-09 | cif/ Adding structures of 2238736 via cif-deposit CGI script. |
2238736.cif |
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Users of the data should acknowledge the original authors of the
structural data.