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Information card for entry 1508159
Preview
| Coordinates | 1508159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,5-dihexyloxy-1,4-dibromobenzene |
|---|---|
| Formula | C18 H28 Br2 O2 |
| Calculated formula | C18 H28 Br2 O2 |
| SMILES | Brc1cc(OCCCCCC)c(Br)cc1OCCCCCC |
| Title of publication | Activating efficient phosphorescence from purely organic materials by crystal design. |
| Authors of publication | Bolton, Onas; Lee, Kangwon; Kim, Hyong-Jun; Lin, Kevin Y.; Kim, Jinsang |
| Journal of publication | Nature chemistry |
| Year of publication | 2011 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 205 - 210 |
| a | 6.8032 ± 0.001 Å |
| b | 8.117 ± 0.003 Å |
| c | 9.659 ± 0.003 Å |
| α | 108.27 ± 0.03° |
| β | 106.91 ± 0.03° |
| γ | 96.94 ± 0.02° |
| Cell volume | 471.2 ± 0.3 Å3 |
| Cell temperature | 108 ± 2 K |
| Ambient diffraction temperature | 108 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0213 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.0497 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508159.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508159.cif |
| 132126 | 2015-02-20 | cif/1/50/81/ (antanas@koala.ibt.lt) Replacing '_chemical_name_common' value '-' with '?' for CIFs 1508157, 1508159. |
1508159.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508159.cif |
| 62705 | 2012-07-09 | cif/ Adding structures of 1508159 via cif-deposit CGI script. |
1508159.cif |
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Users of the data should acknowledge the original authors of the
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