Information card for entry 2203381
Chemical name |
4,4'-(4,4'-thiodiphenoxy)diphthalonitrile |
Formula |
C28 H14 N4 O2 S |
Calculated formula |
C28 H14 N4 O2 S |
SMILES |
S(c1ccc(Oc2cc(c(cc2)C#N)C#N)cc1)c1ccc(Oc2cc(c(cc2)C#N)C#N)cc1 |
Title of publication |
4,4'-(4,4'-Thiodiphenoxy)diphthalonitrile |
Authors of publication |
Petek, Hande; Akdemir, Nesuhi; Özil, Musa; Aǧar, Erbil; Şenel, İsmet |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
4 |
Pages of publication |
o621 - o622 |
a |
7.1028 ± 0.0007 Å |
b |
9.5705 ± 0.001 Å |
c |
17.77 ± 0.0019 Å |
α |
78.002 ± 0.002° |
β |
82.925 ± 0.008° |
γ |
78.016 ± 0.008° |
Cell volume |
1151.8 ± 0.2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 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 |
0.0743 |
Residual factor for significantly intense reflections |
0.0344 |
Weighted residual factors for significantly intense reflections |
0.0612 |
Weighted residual factors for all reflections included in the refinement |
0.0681 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.776 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2203381.html