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Information card for entry 7242348
Preview
| Coordinates | 7242348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,4''-Diphenoxy-2',5'-difluoro-1,1':4',1''-terphenyl |
|---|---|
| Formula | C30 H20 F2 O2 |
| Calculated formula | C30 H20 F2 O2 |
| Title of publication | Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response |
| Authors of publication | Adeel, Muhammad; Khalid, Muhammad; Ullah, Malik Aman; Muhammad, Shabbir; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Khan, Ilham; Asghar, Muhammad; Mughal, Khawar Shahzad |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 14 |
| Pages of publication | 7766 - 7778 |
| a | 13.5116 ± 0.0009 Å |
| b | 5.865 ± 0.0004 Å |
| c | 14.3546 ± 0.001 Å |
| α | 90° |
| β | 100.463 ± 0.004° |
| γ | 90° |
| Cell volume | 1118.62 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1791 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.38 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242348.cif |
| 262465 | 2021-03-05 | cif/ Adding structures of 7242347, 7242348, 7242349 via cif-deposit CGI script. |
7242348.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.