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Information card for entry 1513378
Preview
| Coordinates | 1513378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H28 N2 O6 S4 |
|---|---|
| Calculated formula | C32 H28 N2 O6 S4 |
| SMILES | O=C(n1c(=O)c2c(c1c1ccc(s1)c1cccs1)c(=O)n(c2c1ccc(s1)c1cccs1)C(=O)OC(C)(C)C)OC(C)(C)C |
| Title of publication | Polymorphism in Bulk and Thin Films: The Curious Case of Dithiophene-DPP(Boc)-Dithiophene |
| Authors of publication | Salammal, Shabi Thankaraj; Balandier, Jean-Yves; Arlin, Jean-Baptiste; Olivier, Yoann; Lemaur, Vincent; Wang, Linjun; Beljonne, David; Cornil, Jérôme; Kennedy, Alan Robert; Geerts, Yves Henri; Chattopadhyay, Basab |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 1 |
| Pages of publication | 657 |
| a | 11.1947 ± 0.0006 Å |
| b | 5.6858 ± 0.0003 Å |
| c | 23.9486 ± 0.0016 Å |
| α | 90° |
| β | 101.642 ± 0.006° |
| γ | 90° |
| Cell volume | 1492.99 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1186 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513378.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. |
1513378.cif |
| 104355 | 2014-03-10 | cif/ Adding structures of 1513378 via cif-deposit CGI script. |
1513378.cif |
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Users of the data should acknowledge the original authors of the
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