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Information card for entry 1566167
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| Coordinates | 1566167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | methoxyphenoxy methoxyphenyl benzo thiadiazole |
|---|---|
| Chemical name | 4-(4-methoxyphenoxy)-7-(4-methoxyphenyl)benzo[c][1,2,5]thiadiazole |
| Formula | C20 H16 N2 O3 S |
| Calculated formula | C20 H16 N2 O3 S |
| SMILES | s1nc2c(c3ccc(OC)cc3)ccc(Oc3ccc(OC)cc3)c2n1 |
| Title of publication | Phenoxy-benzothiadiazole dyes: Synthesis, photophysical properties and preliminary application in OLEDs |
| Authors of publication | Pazini, Alessandra; Maqueira, Luis; Avila, Harold C.; Valente, Felipe M.; Aderne, Rian E.; Back, Davi; Aucélio, Ricardo Q.; Cremona, Marco; Limberger, Jones |
| Journal of publication | Tetrahedron Letters |
| Year of publication | 2018 |
| Journal volume | 59 |
| Journal issue | 31 |
| Pages of publication | 2994 - 2999 |
| a | 9.533 ± 0.0004 Å |
| b | 36.5907 ± 0.0016 Å |
| c | 10.1464 ± 0.0004 Å |
| α | 90° |
| β | 101.282 ± 0.001° |
| γ | 90° |
| Cell volume | 3470.9 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.104 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273808 (current) | 2022-03-18 | cif/1: Fixing Z values and formulae |
1566167.cif |
| 272271 | 2022-01-27 | cif/ Adding structures of 1566166, 1566167 via cif-deposit CGI script. |
1566167.cif |
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Users of the data should acknowledge the original authors of the
structural data.