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Information card for entry 7239625
Preview
| Coordinates | 7239625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,7-bis(4-fluorophenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone |
|---|---|
| Formula | C26 H12 F2 N2 O4 |
| Calculated formula | C26 H12 F2 N2 O4 |
| Title of publication | Unraveling the unusual effect of fluorination on crystal packing in an organic semiconductor. |
| Authors of publication | Komissarova, Ekaterina A.; Dominskiy, Dmitry I.; Zhulanov, Vladimir E.; Abashev, George G.; Siddiqui, Afzal; Singh, Surya P.; Sosorev, Andrey Yu; Paraschuk, Dmitry Yu |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 3 |
| Pages of publication | 1665 - 1673 |
| a | 16.538 ± 0.005 Å |
| b | 8.3933 ± 0.0015 Å |
| c | 7.205 ± 0.0018 Å |
| α | 90° |
| β | 101.82 ± 0.03° |
| γ | 90° |
| Cell volume | 978.9 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0897 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239625.cif |
| 247835 | 2020-02-04 | cif/ Updating files of 7239625 Original log message: Adding full bibliography for 7239625.cif. |
7239625.cif |
| 245042 | 2019-12-13 | cif/ Adding structures of 7239625 via cif-deposit CGI script. |
7239625.cif |
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Users of the data should acknowledge the original authors of the
structural data.