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Information card for entry 1516674
Preview
| Coordinates | 1516674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H8 O2 S2 |
|---|---|
| Calculated formula | C20 H8 O2 S2 |
| SMILES | O=C1c2sc3c(c2c2c1cccc2)sc1c3c2ccccc2C1=O |
| 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 | 12.983 ± 0.004 Å |
| b | 3.9148 ± 0.0012 Å |
| c | 14.969 ± 0.004 Å |
| α | 90° |
| β | 111.93 ± 0.02° |
| γ | 90° |
| Cell volume | 705.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1084 |
| Residual factor for significantly intense reflections | 0.0848 |
| Weighted residual factors for significantly intense reflections | 0.2128 |
| Weighted residual factors for all reflections included in the refinement | 0.2292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1516674.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1516674.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. |
1516674.cif |
| 117761 | 2014-06-17 | cif/ Adding structures of 1516669, 1516670, 1516671, 1516672, 1516673, 1516674 via cif-deposit CGI script. |
1516674.cif |
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Users of the data should acknowledge the original authors of the
structural data.