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Information card for entry 7226978
Preview
| Coordinates | 7226978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H4 Cl F O |
|---|---|
| Calculated formula | C7 H4 Cl F O |
| Title of publication | Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination. |
| Authors of publication | Dey, Dhananjay; Bhandary, Subhrajyoti; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 46 |
| Pages of publication | 31811 - 31820 |
| a | 3.8275 ± 0.0005 Å |
| b | 10.9838 ± 0.0012 Å |
| c | 16.3303 ± 0.0016 Å |
| α | 90° |
| β | 95.919 ± 0.008° |
| γ | 90° |
| Cell volume | 682.87 ± 0.13 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1096 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2187 |
| Weighted residual factors for all reflections included in the refinement | 0.2332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7226978.cif |
| 190281 | 2017-01-09 | cif/ Updating files of 7226976, 7226977, 7226978 Original log message: Adding full bibliography for 7226976--7226978.cif. |
7226978.cif |
| 187718 | 2016-11-01 | cif/ Adding structures of 7226976, 7226977, 7226978 via cif-deposit CGI script. |
7226978.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.