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Information card for entry 4026970
Preview
| Coordinates | 4026970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H30 N2 O2 S3 |
|---|---|
| Calculated formula | C26 H30 N2 O2 S3 |
| SMILES | c1c(c(c(c2ccc(c3c(c(cs3)OCCCCCC)C#N)s2)s1)C#N)OCCCCCC |
| Title of publication | Synthesis and Electronic Properties of D-A-D Triads Based on 3-Alkoxy-4-cyanothiophene and Benzothienothiophene Blocks |
| Authors of publication | Charlotte Mallet; Gurunathan Savitha; Magali Allain; Václav Kozmík; Jiří Svoboda; Pierre Frère; Jean Roncali |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 2041 - 2046 |
| a | 15.389 ± 0.002 Å |
| b | 4.8134 ± 0.0005 Å |
| c | 34.523 ± 0.005 Å |
| α | 90° |
| β | 90.643 ± 0.008° |
| γ | 90° |
| Cell volume | 2557.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026970.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026970.cif |
| 178448 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69. |
4026970.cif |
| 81035 | 2013-04-13 | cif/ Adding structures of 4026970 via cif-deposit CGI script. |
4026970.cif |
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Users of the data should acknowledge the original authors of the
structural data.