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Information card for entry 8105565
Preview
| Coordinates | 8105565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Cl2 N3 O |
|---|---|
| Calculated formula | C18 H15 Cl2 N3 O |
| SMILES | c1cc(c(cc1/C=N/C1=C(C)N(C)N(C1=O)c1ccccc1)Cl)Cl |
| Title of publication | The crystal structure of 4-((3,4-dichlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one, C18H15Cl2N3O |
| Authors of publication | Atalay, Sehriman |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 234 |
| Journal issue | 1 |
| Pages of publication | 131 - 132 |
| a | 9.37 ± 0.002 Å |
| b | 28.367 ± 0.009 Å |
| c | 6.7161 ± 0.0016 Å |
| α | 90° |
| β | 103.1 ± 0.02° |
| γ | 90° |
| Cell volume | 1738.7 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1257 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.826 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276396 (current) | 2022-06-29 | cif/ Adding structures of 8105565 via cif-deposit CGI script. |
8105565.cif |
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Users of the data should acknowledge the original authors of the
structural data.