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Information card for entry 2243500
Preview
| Coordinates | 2243500.cif |
|---|---|
| Structure factors | 2243500.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol |
|---|---|
| Formula | C15 H12 F3 N O |
| Calculated formula | C15 H12 F3 N O |
| SMILES | N(=C\c1c(O)ccc(c1)C)/c1ccc(C(F)(F)F)cc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol |
| Authors of publication | Faizi, Md. Serajul Haque; Cinar, Emine Berrin; Dogan, Onur Erman; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| Pages of publication | 1325 - 1330 |
| a | 6.2592 ± 0.0005 Å |
| b | 7.2229 ± 0.0006 Å |
| c | 28.551 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1290.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1952 |
| Weighted residual factors for all reflections included in the refinement | 0.2127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243500.cif 2243500.hkl |
| 254473 | 2020-07-22 | cif/ hkl/ Adding structures of 2243500 via cif-deposit CGI script. |
2243500.cif 2243500.hkl |
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Users of the data should acknowledge the original authors of the
structural data.