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Information card for entry 7249460
Preview
| Coordinates | 7249460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H17 F4 N O |
|---|---|
| Calculated formula | C22 H17 F4 N O |
| Title of publication | Organic fluorine mediated intermolecular interactions: insights from experimental and theoretical charge density analyses |
| Authors of publication | Sakshi,; Gupta, Yogita; Robertson, Craig M.; Munshi, Parthapratim; Roy Choudhury, Angshuman |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| Journal volume | 27 |
| Journal issue | 4 |
| Pages of publication | 478 - 487 |
| a | 16.07317 ± 0.0001 Å |
| b | 6.24689 ± 0.00004 Å |
| c | 35.5828 ± 0.0002 Å |
| α | 90° |
| β | 101.201 ± 0.0006° |
| γ | 90° |
| Cell volume | 3504.71 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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 |
|---|---|---|---|
| 298190 (current) | 2025-03-04 | cif/ Updating files of 7249460 Original log message: Adding full bibliography for 7249460.cif. |
7249460.cif |
| 295483 | 2024-10-15 | cif/ Adding structures of 7249460 via cif-deposit CGI script. |
7249460.cif |
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Users of the data should acknowledge the original authors of the
structural data.