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Information card for entry 1516436
Preview
| Coordinates | 1516436.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 B F2 N3 |
|---|---|
| Calculated formula | C27 H20 B F2 N3 |
| SMILES | F[B]1(F)[n]2c(ccc2)=C(c2n1ccc2)c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| Title of publication | Twisted Intramolecular Charge Transfer and Aggregation-Induced Emission of BODIPY Derivatives |
| Authors of publication | Hu, Rongrong; Lager, Erik; Aguilar-Aguilar, Angélica; Liu, Jianzhao; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Zhong, Yongchun; Wong, Kam Sing; Peña-Cabrera, Eduardo; Tang, Ben Zhong |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 36 |
| Pages of publication | 15845 |
| a | 13.1915 ± 0.0016 Å |
| b | 13.6706 ± 0.0017 Å |
| c | 12.3036 ± 0.0015 Å |
| α | 90° |
| β | 106.822 ± 0.002° |
| γ | 90° |
| Cell volume | 2123.8 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| 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. |
1516436.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. |
1516436.cif |
| 114861 | 2014-05-29 | cif/ Adding structures of 1516436 via cif-deposit CGI script. |
1516436.cif |
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Users of the data should acknowledge the original authors of the
structural data.