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Information card for entry 7225603
Preview
| Coordinates | 7225603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (F2_34 or 11-036) |
|---|---|
| Formula | C13 H9 F2 N O |
| Calculated formula | C13 H9 F2 N O |
| SMILES | Fc1cc(NC(=O)c2ccccc2)ccc1F |
| Title of publication | Short C–H⋯F interactions involving the 2,5-difluorobenzene group: understanding the role of fluorine in aggregation and complex C–F/C–H disorder in a 2 × 6 isomer grid |
| Authors of publication | Mocilac, P.; Osman, I. A.; Gallagher, J. F. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 30 |
| Pages of publication | 5764 |
| a | 5.4841 ± 0.0003 Å |
| b | 7.8068 ± 0.0006 Å |
| c | 12.6875 ± 0.0005 Å |
| α | 106.756 ± 0.005° |
| β | 98.878 ± 0.004° |
| γ | 90.151 ± 0.005° |
| Cell volume | 513.26 ± 0.05 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 1 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
7225603.cif |
| 185181 | 2016-08-07 | cif/ Updating files of 7225595, 7225596, 7225597, 7225598, 7225599, 7225600, 7225601, 7225602, 7225603, 7225604, 7225605, 7225606 Original log message: Adding full bibliography for 7225595--7225606.cif. |
7225603.cif |
| 183856 | 2016-06-23 | cif/ Adding structures of 7225595, 7225596, 7225597, 7225598, 7225599, 7225600, 7225601, 7225602, 7225603, 7225604, 7225605, 7225606 via cif-deposit CGI script. |
7225603.cif |
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Users of the data should acknowledge the original authors of the
structural data.