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Information card for entry 2236206
Preview
| Coordinates | 2236206.cif |
|---|---|
| Structure factors | 2236206.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>Z</i>)-4-[(2-Amino-4,5-dichloroanilino)(phenyl)methylidene]-3-methyl-1- phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C23 H18 Cl2 N4 O |
| Calculated formula | C23 H18 Cl2 N4 O |
| SMILES | Clc1cc(c(N/C(c2ccccc2)=C2/C(=NN(c3ccccc3)C2=O)C)cc1Cl)N |
| Title of publication | (<i>Z</i>)-4-[(2-Amino-4,5-dichloroanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Zou, Dan; Lü, Xingqiang; Zhao, Shunsheng; Liu, Xiangrong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3148 |
| a | 8.0653 ± 0.0016 Å |
| b | 10.931 ± 0.002 Å |
| c | 13.851 ± 0.003 Å |
| α | 111.627 ± 0.003° |
| β | 90.775 ± 0.003° |
| γ | 110.226 ± 0.003° |
| Cell volume | 1051.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1138 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236206.cif 2236206.hkl |
| 181284 | 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 2/23/62. |
2236206.cif 2236206.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. |
2236206.cif 2236206.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236206.cif 2236206.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. | 2236206.cif 2236206.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236206.cif 2236206.hkl |
| 69775 | 2012-12-21 | cif/ Adding structures of 2236206 via cif-deposit CGI script. |
2236206.cif |
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Users of the data should acknowledge the original authors of the
structural data.