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Information card for entry 1515464
Preview
| Coordinates | 1515464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H28 |
|---|---|
| Calculated formula | C42 H28 |
| SMILES | c1(ccc(cc1)c1c2ccc3c4c2c(cc1)ccc4ccc3)C(=C(c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Molecular anchors in the solid state: Restriction of intramolecular rotation boosts emission efficiency of luminogen aggregates to unity |
| Authors of publication | Zhao, Zujin; Lu, Ping; Lam, Jacky W. Y.; Wang, Zhiming; Chan, Carrie Y. K.; Sung, Herman H. Y.; Williams, Ian D.; Ma, Yuguang; Tang, Ben Zhong |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 672 |
| a | 16.7865 ± 0.0017 Å |
| b | 9.2933 ± 0.0006 Å |
| c | 36.414 ± 0.005 Å |
| α | 90° |
| β | 91.02 ± 0.012° |
| γ | 90° |
| Cell volume | 5679.8 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1435 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1515464.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. |
1515464.cif |
| 111820 | 2014-04-28 | cif/ Adding structures of 1515464, 1515465, 1515466, 1515467, 1515468, 1515469 via cif-deposit CGI script. |
1515464.cif |
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Users of the data should acknowledge the original authors of the
structural data.