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Information card for entry 2231872
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| Coordinates | 2231872.cif |
|---|---|
| Structure factors | 2231872.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>Z</i>)-4-[(2-Aminoanilino)(phenyl)methylidene]-3-methyl-1-phenyl- 1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C23 H20 N4 O |
| Calculated formula | C23 H20 N4 O |
| SMILES | N1(N=C(/C(C1=O)=C(/Nc1c(N)cccc1)c1ccccc1)C)c1ccccc1 |
| Title of publication | (<i>Z</i>)-4-[(2-Aminoanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Lu, Rong; Xia, Hua; Lü, Xingqiang; Zhao, Shunsheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2701 |
| a | 9.2 ± 0.002 Å |
| b | 21.68 ± 0.005 Å |
| c | 9.608 ± 0.002 Å |
| α | 90° |
| β | 97.84 ± 0.004° |
| γ | 90° |
| Cell volume | 1898.5 ± 0.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| 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. |
2231872.cif 2231872.hkl |
| 181240 | 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 2/23/18. |
2231872.cif 2231872.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. |
2231872.cif 2231872.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231872.cif 2231872.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. | 2231872.cif 2231872.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231872.cif 2231872.hkl |
| 29108 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231872 via cif-deposit CGI script. |
2231872.cif |
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Users of the data should acknowledge the original authors of the
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