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Information card for entry 2235432
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| Coordinates | 2235432.cif |
|---|---|
| Structure factors | 2235432.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Methyl-1-phenyl-4-[(<i>Z</i>)-phenyl(4-acetamidoanilino)methylidene]- 1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C25 H22 N4 O2 |
| Calculated formula | C25 H22 N4 O2 |
| SMILES | c1ccc(cc1)N1C(=O)/C(C(=N1)C)=C(\Nc1ccc(cc1)NC(=O)C)c1ccccc1 |
| Title of publication | 3-Methyl-1-phenyl-4-[(<i>Z</i>)-phenyl(4-acetamidoanilino)methylidene]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Zhi, Li-Hua; Wang, Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2132 |
| a | 7.18 ± 0.0004 Å |
| b | 11.0562 ± 0.0007 Å |
| c | 27.3932 ± 0.0016 Å |
| α | 90° |
| β | 95.138 ± 0.004° |
| γ | 90° |
| Cell volume | 2165.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0956 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2235432.cif 2235432.hkl |
| 181276 | 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 2/23/54. |
2235432.cif 2235432.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. |
2235432.cif 2235432.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235432.cif 2235432.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. | 2235432.cif 2235432.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235432.cif 2235432.hkl |
| 63901 | 2012-08-10 | cif/ Adding structures of 2235432 via cif-deposit CGI script. |
2235432.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.