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Information card for entry 1516421
Preview
| Coordinates | 1516421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H38 O2 |
|---|---|
| Calculated formula | C38 H38 O2 |
| SMILES | O(c1ccc(/C=C/c2c3c(c(/C=C/c4ccc(OCCCC)cc4)c4c2cccc4)cccc3)cc1)CCCC |
| 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 | 9.5989 ± 0.0019 Å |
| b | 12.563 ± 0.003 Å |
| c | 14.354 ± 0.003 Å |
| α | 110.05 ± 0.03° |
| β | 107.52 ± 0.03° |
| γ | 99.46 ± 0.03° |
| Cell volume | 1479.8 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1582 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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. |
1516421.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. |
1516421.cif |
| 114852 | 2014-05-29 | cif/ Adding structures of 1516421 via cif-deposit CGI script. |
1516421.cif |
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Users of the data should acknowledge the original authors of the
structural data.