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Information card for entry 1542994
Preview
| Coordinates | 1542994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 N3 S |
|---|---|
| Calculated formula | C15 H9 N3 S |
| SMILES | c1(cc2c(n(c3c2cccc3)C)s1)C=C(C#N)C#N |
| Title of publication | Thieno[2,3-b]indole-Based Small Push-Pull Chromophores: Synthesis, Structure, and Electronic Properties. |
| Authors of publication | Baert, François; Cabanetos, Clément; Allain, Magali; Silvestre, Virginie; Leriche, Philippe; Blanchard, Philippe |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1582 - 1585 |
| a | 9.1174 ± 0.0002 Å |
| b | 11.1302 ± 0.0003 Å |
| c | 12.8185 ± 0.0003 Å |
| α | 102.653 ± 0.002° |
| β | 96.246 ± 0.002° |
| γ | 95.869 ± 0.002° |
| Cell volume | 1250.97 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1542994.cif |
| 181384 | 2016-04-04 | cif/ Adding structures of 1542994 via cif-deposit CGI script. |
1542994.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.