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Information card for entry 1555462
Preview
| Coordinates | 1555462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H40 O0.5 |
|---|---|
| Calculated formula | C52 H40 O0.5 |
| SMILES | O1CCCC1.C(=C(\c1c(ccc(c1)c1ccccc1)c1ccccc1)c1ccccc1)(\c1c(ccc(c2ccccc2)c1)c1ccccc1)c1ccccc1 |
| Title of publication | High Fluorescence Efficiencies and Large Stokes Shifts of Folded Fluorophores Consisting of a Pair of Alkenyl-Tethered, π-Stacked Oligo-p-phenylenes. |
| Authors of publication | He, Bairong; Nie, Han; Chen, Long; Lou, Xiaoding; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 24 |
| Pages of publication | 6174 - 6177 |
| a | 10.11 ± 0.002 Å |
| b | 10.19 ± 0.002 Å |
| c | 36.97 ± 0.007 Å |
| α | 91.2 ± 0.03° |
| β | 94.1 ± 0.03° |
| γ | 95.6 ± 0.03° |
| Cell volume | 3779.3 ± 1.3 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 | 0.2558 |
| Residual factor for significantly intense reflections | 0.1127 |
| Weighted residual factors for significantly intense reflections | 0.273 |
| Weighted residual factors for all reflections included in the refinement | 0.341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555462.cif |
| 279649 | 2022-11-30 | cif/1 Fixing Z values and formulae |
1555462.cif |
| 238723 | 2019-11-24 | cif/ Adding structures of 1555462 via cif-deposit CGI script. |
1555462.cif |
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Users of the data should acknowledge the original authors of the
structural data.