Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312859
Preview
| Coordinates | 2312859.cif |
|---|---|
| Structure factors | 2312859.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-<i>tert</i>-Butyl-<i>N</i>-[(2-nitrophenyl)methylidene]-1-phenyl-1<i>H</i>-pyrazol-5-amine |
|---|---|
| Formula | C20 H20 N4 O2 |
| Calculated formula | C20 H20 N4 O2 |
| SMILES | O=N(=O)c1ccccc1/C=N/c1n(nc(c1)C(C)(C)C)c1ccccc1 |
| Title of publication | Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking interactions. |
| Authors of publication | Cuenú-Cabezas, Fernando; Bernal, Mayra C Diaz; Castaño, Jovanny A Gómez |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 6 |
| a | 32.429 ± 0.002 Å |
| b | 5.75 ± 0.0003 Å |
| c | 19.4935 ± 0.0012 Å |
| α | 90° |
| β | 105.11 ± 0.006° |
| γ | 90° |
| Cell volume | 3509.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299876 (current) | 2025-05-30 | cif/ hkl/ Adding structures of 2312859 via cif-deposit CGI script. |
2312859.cif 2312859.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.