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Information card for entry 8000079
Preview
| Coordinates | 8000079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H11 F5 O2 S2 |
|---|---|
| Calculated formula | C23 H11 F5 O2 S2 |
| SMILES | s1c(cc2c1c1sc(cc1C12OCCO1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F |
| 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 | 8.3262 ± 0.0003 Å |
| b | 9.9514 ± 0.0004 Å |
| c | 12.7866 ± 0.0005 Å |
| α | 112.274 ± 0.002° |
| β | 99.195 ± 0.002° |
| γ | 91.288 ± 0.003° |
| Cell volume | 963.8 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
8000079.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. |
8000079.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
8000079.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8000079.cif |
| 35124 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 8000074, 8000075, 8000076, 8000077, 8000078, 8000079 via cif-deposit CGI script. |
8000079.cif |
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Users of the data should acknowledge the original authors of the
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