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Information card for entry 4512579
Preview
| Coordinates | 4512579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,7-dioctyloxy-[1]benzothieno[3,2,b]benzothiophene |
|---|---|
| Formula | C30 H40 O2 S2 |
| Calculated formula | C30 H40 O2 S2 |
| SMILES | s1c2c(sc3c2ccc(OCCCCCCCC)c3)c2c1cc(OCCCCCCCC)cc2 |
| Title of publication | Substrate-Induced Phase of a [1]Benzothieno[3,2-b]benzothiophene Derivative and Phase Evolution by Aging and Solvent Vapor Annealing. |
| Authors of publication | Jones, Andrew O. F.; Geerts, Yves H.; Karpinska, Jolanta; Kennedy, Alan R.; Resel, Roland; Röthel, Christian; Ruzié, Christian; Werzer, Oliver; Sferrazza, Michele |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2015 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 1868 - 1873 |
| a | 5.5225 ± 0.0004 Å |
| b | 8.0712 ± 0.0004 Å |
| c | 31.0578 ± 0.0015 Å |
| α | 94.482 ± 0.004° |
| β | 92.994 ± 0.005° |
| γ | 105.696 ± 0.005° |
| Cell volume | 1324.76 ± 0.14 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0939 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179672 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25. |
4512579.cif |
| 130300 | 2015-02-03 | cif/ Adding structures of 4512579 via cif-deposit CGI script. |
4512579.cif |
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Users of the data should acknowledge the original authors of the
structural data.