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Information card for entry 4121590
Preview
| Coordinates | 4121590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H25 N3 O4 S2 |
|---|---|
| Calculated formula | C24 H25 N3 O4 S2 |
| SMILES | s1cc2OCCOc2c1c1ccc(c2scc3OCCOc23)c2nn(nc12)CCCCCC |
| Title of publication | Unusual doping of donor-acceptor-type conjugated polymers using lewis acids. |
| Authors of publication | Poverenov, Elena; Zamoshchik, Natalia; Patra, Asit; Ridelman, Yonatan; Bendikov, Michael |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 13 |
| Pages of publication | 5138 - 5149 |
| a | 4.6255 ± 0.0002 Å |
| b | 9.9456 ± 0.0002 Å |
| c | 24.8078 ± 0.0007 Å |
| α | 98.3891 ± 0.0009° |
| β | 93.4893 ± 0.0012° |
| γ | 98.754 ± 0.003° |
| Cell volume | 1111.85 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121590.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4121590.cif |
| 109074 | 2014-04-08 | cif/ Adding structures of 4121590 via cif-deposit CGI script. |
4121590.cif |
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Users of the data should acknowledge the original authors of the
structural data.