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Information card for entry 2234307
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| Coordinates | 2234307.cif |
|---|---|
| Structure factors | 2234307.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,4-Dichlorophenyl)-5-(2-nitroanilino)-1<i>H</i>-pyrazole-4-carbonitrile |
|---|---|
| Formula | C16 H9 Cl2 N5 O2 |
| Calculated formula | C16 H9 Cl2 N5 O2 |
| SMILES | Clc1cc(Cl)ccc1n1ncc(c1Nc1ccccc1N(=O)=O)C#N |
| Title of publication | 1-(2,4-Dichlorophenyl)-5-(2-nitroanilino)-1<i>H</i>-pyrazole-4-carbonitrile |
| Authors of publication | Liu, Ju; Cai, Zhi-Qiang; Wang, Yang; Li, Chun-Yan; Xu, Li-Feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1142 |
| a | 13.878 ± 0.003 Å |
| b | 13.475 ± 0.003 Å |
| c | 17.421 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3257.8 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 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 2/23/43. |
2234307.cif 2234307.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2234307.cif 2234307.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234307.cif 2234307.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. | 2234307.cif 2234307.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234307.cif 2234307.hkl |
| 55575 | 2012-05-05 | cif/ Adding structures of 2234307 via cif-deposit CGI script. |
2234307.cif |
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Users of the data should acknowledge the original authors of the
structural data.