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Information card for entry 8000076
Preview
| Coordinates | 8000076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H12 N2 S2 |
|---|---|
| Calculated formula | C24 H12 N2 S2 |
| SMILES | s1c(cc2C(c3c(c12)sc(c3)c1ccccc1)=C(C#N)C#N)c1ccccc1 |
| Title of publication | Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties |
| Authors of publication | Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S. |
| Journal of publication | The Journal of Physical Chemistry Letters |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 648 |
| a | 14.8678 ± 0.0004 Å |
| b | 7.5297 ± 0.0001 Å |
| c | 16.9934 ± 0.0005 Å |
| α | 90° |
| β | 95.7169 ± 0.0012° |
| γ | 90° |
| Cell volume | 1892.95 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000076.cif |
| 176728 | 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 8. |
8000076.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
8000076.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8000076.cif |
| 35124 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 8000074, 8000075, 8000076, 8000077, 8000078, 8000079 via cif-deposit CGI script. |
8000076.cif |
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Users of the data should acknowledge the original authors of the
structural data.