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Information card for entry 7227244
Preview
| Coordinates | 7227244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H12 F4 N4 |
|---|---|
| Calculated formula | C30 H12 F4 N4 |
| SMILES | C1(=C(F)C(C(=C(C1=C(C#N)C#N)F)F)=C(C#N)C#N)F.c12c(cccc1)cc1c(c2)cc2c(c1)cccc2 |
| Title of publication | Single-crystal growth, structures, charge transfer and transport properties of anthracene-F4TCNQ and tetracene-F4TCNQ charge-transfer compounds |
| Authors of publication | Hu, Peng; Li, Henan; Li, Yongxin; Jiang, Hui; Kloc, Christian |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 4 |
| Pages of publication | 618 |
| a | 8.6573 ± 0.0011 Å |
| b | 7.1501 ± 0.001 Å |
| c | 18.754 ± 0.003 Å |
| α | 90° |
| β | 96.93 ± 0.009° |
| γ | 90° |
| Cell volume | 1152.4 ± 0.3 Å3 |
| Cell temperature | 103 K |
| Ambient diffraction temperature | 103 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 | 0.0987 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0387 |
| Weighted residual factors for all reflections included in the refinement | 0.0433 |
| Goodness-of-fit parameter for significantly intense reflections | 1.9 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.45 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227244.cif |
| 191554 | 2017-02-04 | cif/ Updating files of 7227243, 7227244 Original log message: Adding full bibliography for 7227243--7227244.cif. |
7227244.cif |
| 189013 | 2016-12-09 | cif/ Adding structures of 7227243, 7227244 via cif-deposit CGI script. |
7227244.cif |
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