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Information card for entry 1518389
Preview
| Coordinates | 1518389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E,E)-2,6-Bis{2-[4-(N,N-diphenylamino)phenyl]ethenyl}benzo[1,2-d:4,5-d'] bisthiazole |
|---|---|
| Formula | C50 H36 Cl6 N4 S2 |
| Calculated formula | C50 H36 Cl6 N4 S2 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.s1c(nc2c1cc1nc(sc1c2)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
| Title of publication | Quadrupolar benzobisthiazole-cored arylamines as highly efficient two-photon absorbing fluorophores. |
| Authors of publication | Hrobárik, Peter; Hrobáriková, Veronika; Semak, Vladislav; Kasák, Peter; Rakovský, Erik; Polyzos, Ioannis; Fakis, Mihalis; Persephonis, Peter |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6358 - 6361 |
| a | 9.7874 ± 0.0005 Å |
| b | 11.8977 ± 0.0006 Å |
| c | 22.0108 ± 0.0011 Å |
| α | 101.686 ± 0.004° |
| β | 91.082 ± 0.004° |
| γ | 107.507 ± 0.005° |
| Cell volume | 2385 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1151 |
| Residual factor for significantly intense reflections | 0.0938 |
| Weighted residual factors for significantly intense reflections | 0.2475 |
| Weighted residual factors for all reflections included in the refinement | 0.2687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1518389.cif |
| 131522 | 2015-02-08 | cif/ Updating files of 1518389 Original log message: Adding full bibliography for 1518389.cif. |
1518389.cif |
| 128465 | 2014-12-07 | cif/ Adding structures of 1518389 via cif-deposit CGI script. |
1518389.cif |
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