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Information card for entry 2311675
Preview
| Coordinates | 2311675.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,4-dinitrobenzylidene-p-phenylaminoaniline |
|---|---|
| Chemical name | N-[4-(2,4-dinitrobenzylideneamino)phenyl]phenylamine |
| Formula | C19 H14 N4 O4 |
| Calculated formula | C19 H14 N4 O4 |
| SMILES | O=N(=O)c1c(/C=N/c2ccc(Nc3ccccc3)cc2)ccc(N(=O)=O)c1 |
| Title of publication | Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics. |
| Authors of publication | Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 4 |
| Pages of publication | 416 - 426 |
| a | 6.5715 ± 0.0002 Å |
| b | 15.0533 ± 0.0004 Å |
| c | 17.0598 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1687.6 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311675.cif |
| 246079 | 2019-12-26 | cif/ Adding structures of 2311674, 2311675, 2311676 via cif-deposit CGI script. |
2311675.cif |
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Users of the data should acknowledge the original authors of the
structural data.