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Information card for entry 1508157
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| Coordinates | 1508157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2,5-dihexyloxy-4-bromobenzaldehyde |
|---|---|
| Formula | C19 H29 Br O3 |
| Calculated formula | C19 H29 Br O3 |
| SMILES | Brc1cc(OCCCCCC)c(cc1OCCCCCC)C=O |
| 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 | 9.5083 ± 0.0008 Å |
| b | 9.6863 ± 0.0008 Å |
| c | 10.9481 ± 0.0009 Å |
| α | 68.563 ± 0.001° |
| β | 85.847 ± 0.001° |
| γ | 84.917 ± 0.001° |
| Cell volume | 934 ± 0.13 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 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 | 0.0241 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508157.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. |
1508157.cif |
| 132126 | 2015-02-20 | cif/1/50/81/ (antanas@koala.ibt.lt) Replacing '_chemical_name_common' value '-' with '?' for CIFs 1508157, 1508159. |
1508157.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508157.cif |
| 62703 | 2012-07-09 | cif/ Adding structures of 1508157 via cif-deposit CGI script. |
1508157.cif |
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Users of the data should acknowledge the original authors of the
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