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Information card for entry 2242400
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| Coordinates | 2242400.cif |
|---|---|
| Structure factors | 2242400.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-4-[({4-[(Pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol |
|---|---|
| Formula | C19 H17 N3 O |
| Calculated formula | C19 H17 N3 O |
| SMILES | Oc1ccc(cc1)CNc1ccc(/N=C/c2ncccc2)cc1 |
| Title of publication | Crystal structure and DFT study of (<i>E</i>)-4-[({4-[(pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol |
| Authors of publication | Faizi, Md. Serajul Haque; Dege, Necmi; Iskenderov, Turganbay S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 410 - 413 |
| a | 10.5652 ± 0.0007 Å |
| b | 7.9136 ± 0.0006 Å |
| c | 20.8153 ± 0.0013 Å |
| α | 90° |
| β | 118.408 ± 0.004° |
| γ | 90° |
| Cell volume | 1530.77 ± 0.19 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.124 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.731 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206716 (current) | 2018-03-01 | cif/ hkl/ Adding structures of 2242400 via cif-deposit CGI script. |
2242400.cif 2242400.hkl |
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Users of the data should acknowledge the original authors of the
structural data.