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Information card for entry 1544035
Preview
| Coordinates | 1544035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | phthalonitrile |
|---|---|
| Formula | C20 H14 N4 O2 S2 |
| Calculated formula | C20 H14 N4 O2 S2 |
| SMILES | C(#N)c1c(C#N)ccc(c1)OCCSSCCOc1ccc(C#N)c(C#N)c1 |
| Title of publication | Bisphthalonitrile with a Disulfide-Based Linker and its Dimethylene Analogue: Comparative Structural Insights |
| Authors of publication | Alpugan, Serkan; Ekineker, Gülçin; Ahsen, Vefa; Berber, Savaş; Önal, Emel; Dumoulin, Fabienne |
| Journal of publication | Crystals |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 89 |
| a | 5.3047 ± 0.0003 Å |
| b | 9.4281 ± 0.0005 Å |
| c | 10.3733 ± 0.0006 Å |
| α | 73.857 ± 0.003° |
| β | 79.443 ± 0.004° |
| γ | 83.488 ± 0.003° |
| Cell volume | 488.84 ± 0.05 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544035.cif |
| 186267 | 2016-09-07 | cif/ Adding structures of 1544035 via cif-deposit CGI script. |
1544035.cif |
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Users of the data should acknowledge the original authors of the
structural data.