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Information card for entry 2240180
Preview
| Coordinates | 2240180.cif |
|---|---|
| Structure factors | 2240180.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-{[2-(2,4-Dinitrophenyl)hydrazin-1-ylidene]methyl}-3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole |
|---|---|
| Formula | C21 H17 N7 O4 |
| Calculated formula | C21 H17 N7 O4 |
| SMILES | O=N(=O)c1ccc(N/N=C/c2c(n(nc2C)c2ccccc2)n2cccc2)c(N(=O)=O)c1 |
| Title of publication | Crystal structure of (<i>E</i>)-4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}-3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Kashef, Hussein M. S.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1246 - o1247 |
| a | 5.7955 ± 0.0001 Å |
| b | 15.4472 ± 0.0004 Å |
| c | 21.9289 ± 0.0005 Å |
| α | 90° |
| β | 93.831 ± 0.001° |
| γ | 90° |
| Cell volume | 1958.78 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240180.cif 2240180.hkl |
| 181901 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240180.cif 2240180.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240180.cif 2240180.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240180.cif 2240180.hkl |
| 126930 | 2014-11-12 | cif/ hkl/ Adding structures of 2240180 via cif-deposit CGI script. |
2240180.cif 2240180.hkl |
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Users of the data should acknowledge the original authors of the
structural data.