Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550628
Preview
| Coordinates | 1550628.cif |
|---|---|
| Structure factors | 1550628.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C20 H17 N5 O |
| Calculated formula | C20 H17 N5 O |
| SMILES | Cc1ccc(cc1)n1c(c(c2c(cn(c3ccccc3)n2)C=O)nn1)C |
| Title of publication | 3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
| Authors of publication | El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alqahtani, Alaa; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | x190217 |
| a | 9.7894 ± 0.0007 Å |
| b | 10.983 ± 0.0006 Å |
| c | 17.2596 ± 0.0008 Å |
| α | 93.49 ± 0.004° |
| β | 95.702 ± 0.005° |
| γ | 107.729 ± 0.006° |
| Cell volume | 1750.67 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1244 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213724 (current) | 2019-02-20 | cif/ hkl/ Adding structures of 1550628 via cif-deposit CGI script. |
1550628.cif 1550628.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.