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Information card for entry 2235778
Preview
| Coordinates | 2235778.cif |
|---|---|
| Structure factors | 2235778.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-1-(2-Chlorophenyl)-3-methyl-4-[2-(4-nitrophenyl)hydrazin-1- ylidene]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C16 H12 Cl N5 O3 |
| Calculated formula | C16 H12 Cl N5 O3 |
| SMILES | Clc1c(N2N=C(C(=N\Nc3ccc(N(=O)=O)cc3)\C2=O)C)cccc1 |
| Title of publication | (<i>Z</i>)-1-(2-Chlorophenyl)-3-methyl-4-[2-(4-nitrophenyl)hydrazin-1-ylidene]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Bustos, Carlos; Escobar-Fuentealba, Andrés; Alvarez-Thon, Luis; Faundez-Gutierrez, Rodrigo; Garland, Maria Teresa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2351 - o2352 |
| a | 7.2715 ± 0.0006 Å |
| b | 14.7757 ± 0.0012 Å |
| c | 15.7609 ± 0.0012 Å |
| α | 75.408 ± 0.001° |
| β | 86.943 ± 0.001° |
| γ | 79.774 ± 0.001° |
| Cell volume | 1612.7 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235778.cif 2235778.hkl |
| 181279 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/57. |
2235778.cif 2235778.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235778.cif 2235778.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235778.cif 2235778.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235778.cif 2235778.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235778.cif 2235778.hkl |
| 65783 | 2012-09-06 | cif/ Adding structures of 2235778 via cif-deposit CGI script. |
2235778.cif |
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Users of the data should acknowledge the original authors of the
structural data.