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Information card for entry 1515919
Preview
| Coordinates | 1515919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H15 B F2 N2 |
|---|---|
| Calculated formula | C23 H15 B F2 N2 |
| SMILES | F[B]1(F)n2cccc2C(=c2[n]1ccc2)c1c2ccccc2cc2c1cccc2 |
| Title of publication | Exciplex-like emission from a closely-spaced, orthogonally-sited anthracenyl-boron dipyrromethene (Bodipy) molecular dyad. |
| Authors of publication | Benniston, Andrew C.; Harriman, Anthony; Whittle, Victoria L.; Zelzer, Mischa; Harrington, Ross W.; Clegg, William |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2010 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 1009 - 1017 |
| a | 13.0065 ± 0.0007 Å |
| b | 12.4226 ± 0.0006 Å |
| c | 21.8351 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3528 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1515919.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. |
1515919.cif |
| 112452 | 2014-05-01 | cif/ Adding structures of 1515919 via cif-deposit CGI script. |
1515919.cif |
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Users of the data should acknowledge the original authors of the
structural data.