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Information card for entry 2019745
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| Coordinates | 2019745.cif |
|---|---|
| Structure factors | 2019745.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(4-Chlorophenyl)-3,5-dimethyl-4-[2-(2-nitrophenyl)diazenyl]-1<i>H</i>-pyrazole |
|---|---|
| Formula | C17 H14 Cl N5 O2 |
| Calculated formula | C17 H14 Cl N5 O2 |
| SMILES | Clc1ccc(n2nc(c(/N=N/c3ccccc3N(=O)=O)c2C)C)cc1 |
| Title of publication | On substituted pyrazole derivatives. II. (<i>E</i>)-1-(4-{[1-(4-Fluorophenyl)-3,5-dimethyl-1<i>H</i>-pyrazol-4-yl]diazenyl}phenyl)ethanone and (<i>E</i>)-1-(4-chlorophenyl)-3,5-dimethyl-4-[2-(2-nitrophenyl)diazenyl]-1<i>H</i>-pyrazole |
| Authors of publication | Bustos, Carlos; Alvarez-Thon, Luis; Oportus, Tania; Mesías-Salazar, Angela; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 14.076 ± 0.005 Å |
| b | 30.549 ± 0.012 Å |
| c | 7.539 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3242 ± 2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.88 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019745.cif 2019745.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019745.cif 2019745.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019745.cif 2019745.hkl |
| 128507 | 2014-12-11 | cif/ hkl/ Adding structures of 2019744, 2019745 via cif-deposit CGI script. |
2019745.cif 2019745.hkl |
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Users of the data should acknowledge the original authors of the
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