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Information card for entry 1516420
Preview
| Coordinates | 1516420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 |
|---|---|
| Calculated formula | C30 H22 |
| SMILES | c1ccc2c(c1)c(/C=C/c1ccccc1)c1c(c2/C=C/c2ccccc2)cccc1 |
| Title of publication | Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene Derivatives: The Essential Role of Restricted Intramolecular Torsion |
| Authors of publication | He, Jiating; Xu, Bin; Chen, Feipeng; Xia, Haijian; Li, Kunpeng; Ye, Ling; Tian, Wenjing |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 22 |
| Pages of publication | 9892 |
| a | 5.25 ± 0.001 Å |
| b | 9.4591 ± 0.0019 Å |
| c | 20.734 ± 0.004 Å |
| α | 90° |
| β | 90.7 ± 0.03° |
| γ | 90° |
| Cell volume | 1029.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1268 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.2221 |
| Weighted residual factors for all reflections included in the refinement | 0.246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516420.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. |
1516420.cif |
| 114851 | 2014-05-29 | cif/ Adding structures of 1516420 via cif-deposit CGI script. |
1516420.cif |
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Users of the data should acknowledge the original authors of the
structural data.