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Information card for entry 1554074
Preview
| Coordinates | 1554074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H31 N5 S2 |
|---|---|
| Calculated formula | C38 H31 N5 S2 |
| SMILES | c1(c(c2c(CCCC2)s1)C#N)/N=C/c1ccc(cc1)N(c1ccccc1)c1ccc(/C=N/c2c(c3c(CCCC3)s2)C#N)cc1 |
| Title of publication | Investigation of Triphenylamine–Thiophene–Azomethine Derivatives: Toward Understanding Their Electrochromic Behavior |
| Authors of publication | Tremblay, Marie-Hélène; Skalski, Thomas; Gautier, Yohan; Pianezzola, Grégory; Skene, W. G. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 17 |
| Pages of publication | 9081 |
| a | 7.3893 ± 0.0003 Å |
| b | 21.4956 ± 0.0008 Å |
| c | 20.095 ± 0.0008 Å |
| α | 90° |
| β | 91.442 ± 0.002° |
| γ | 90° |
| Cell volume | 3190.8 ± 0.2 Å3 |
| Cell temperature | 105 K |
| Ambient diffraction temperature | 105 K |
| Number of distinct elements | 4 |
| 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554074.cif |
| 236534 | 2019-11-24 | cif/ Adding structures of 1554074 via cif-deposit CGI script. |
1554074.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.