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Information card for entry 2243375
Preview
| Coordinates | 2243375.cif |
|---|---|
| Structure factors | 2243375.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol |
|---|---|
| Formula | C23 H28 F3 N O |
| Calculated formula | C23 H28 F3 N O |
| Title of publication | Crystal structure and DFT computational studies of (<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol |
| Authors of publication | Kan Kaynar, Nihal; Tanak, Hasan; Macit, Mustafa; Özdemir, Namık |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 732 - 735 |
| a | 15.6783 ± 0.001 Å |
| b | 15.788 ± 0.0014 Å |
| c | 8.7054 ± 0.0005 Å |
| α | 90° |
| β | 91.217 ± 0.005° |
| γ | 90° |
| Cell volume | 2154.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.114 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251179 (current) | 2020-04-25 | cif/ hkl/ Adding structures of 2243375 via cif-deposit CGI script. |
2243375.cif 2243375.hkl |
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