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Information card for entry 1507230
Preview
| Coordinates | 1507230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,4-Bis(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctylbenzene |
|---|---|
| Formula | C34 H58 O4 |
| Calculated formula | C34 H58 O4 |
| SMILES | O1C(OCC(C1)(C)C)c1c(CCCCCCCC)cc(c(c1)CCCCCCCC)C1OCC(C)(C)CO1 |
| Title of publication | High Carrier Mobility in a Series of New Semiconducting PPV-Type Polymers |
| Authors of publication | Krebs, Frederik C.; Jørgensen, Mikkel |
| Journal of publication | Macromolecules |
| Year of publication | 2003 |
| Journal volume | 36 |
| Journal issue | 12 |
| Pages of publication | 4374 |
| a | 5.714 ± 0.002 Å |
| b | 16.601 ± 0.007 Å |
| c | 17.899 ± 0.007 Å |
| α | 108.577 ± 0.007° |
| β | 98.008 ± 0.008° |
| γ | 97.567 ± 0.008° |
| Cell volume | 1565.4 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2269 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.2092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507230.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507230.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507230.cif |
| 53759 | 2012-04-20 | cif/ Adding structures of 1507230 via cif-deposit CGI script. |
1507230.cif |
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Users of the data should acknowledge the original authors of the
structural data.