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Information card for entry 1516673
Preview
| Coordinates | 1516673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H8 O2 S |
|---|---|
| Calculated formula | C18 H8 O2 S |
| SMILES | s1c2C(=O)c3ccccc3c2c2c3ccccc3C(=O)c12 |
| Title of publication | Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials |
| Authors of publication | Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | 3627 |
| a | 15.913 ± 0.006 Å |
| b | 11.398 ± 0.004 Å |
| c | 6.921 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1255.3 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.096 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
1516673.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. |
1516673.cif |
| 121570 | 2014-08-08 | cif/ Updating files of 1516669, 1516670, 1516671, 1516672, 1516673, 1516674 Original log message: Adding full bibliography for 1516669--1516674.cif. |
1516673.cif |
| 117761 | 2014-06-17 | cif/ Adding structures of 1516669, 1516670, 1516671, 1516672, 1516673, 1516674 via cif-deposit CGI script. |
1516673.cif |
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Users of the data should acknowledge the original authors of the
structural data.