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Information card for entry 2241310
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| Coordinates | 2241310.cif |
|---|---|
| Structure factors | 2241310.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,4-Dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole |
|---|---|
| Formula | C21 H14 N4 O4 |
| Calculated formula | C21 H14 N4 O4 |
| SMILES | O=N(=O)c1c(n2nc(cc2c2ccccc2)c2ccccc2)ccc(N(=O)=O)c1 |
| Title of publication | Crystal structure of 1-(2,4-dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Albayati, Mustafa R.; Mohamed, Alaa F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o931 - o932 |
| a | 7.217 ± 0.0005 Å |
| b | 12.9467 ± 0.001 Å |
| c | 19.3006 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1803.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241310.cif 2241310.hkl |
| 170322 | 2015-11-15 | cif/ hkl/ Adding structures of 2241310 via cif-deposit CGI script. |
2241310.cif 2241310.hkl |
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public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.