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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 |
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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 |
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