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Information card for entry 2234870
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| Coordinates | 2234870.cif |
|---|---|
| Structure factors | 2234870.hkl |
| Original IUCr paper | HTML |
| Common name | C13 |
|---|---|
| Chemical name | 3-Methyl-1-phenyl-4-[(phenyl)(2-phenylhydrazin-1-yl)methylidene]-1<i>H</i>- pyrazol-5(4<i>H</i>)-one |
| Formula | C23 H20 N4 O |
| Calculated formula | C23 H20 N4 O |
| SMILES | O=C1N(N=C(/C1=C(NNc1ccccc1)/c1ccccc1)C)c1ccccc1 |
| Title of publication | 3-Methyl-1-phenyl-4-[(phenyl)(2-phenylhydrazin-1-yl)methylidene]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Idemudia, Omoruyi G.; Sadimenko, Alexander P.; Afolayan, Anthony J.; Hosten, Eric C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1280 - o1281 |
| a | 8.6806 ± 0.0002 Å |
| b | 20.4319 ± 0.0004 Å |
| c | 10.61 ± 0.0002 Å |
| α | 90° |
| β | 99.713 ± 0.001° |
| γ | 90° |
| Cell volume | 1854.83 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (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 2/23/48. |
2234870.cif 2234870.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. |
2234870.cif 2234870.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234870.cif 2234870.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. | 2234870.cif 2234870.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234870.cif 2234870.hkl |
| 60376 | 2012-06-14 | cif/ Adding structures of 2234870 via cif-deposit CGI script. |
2234870.cif |
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Users of the data should acknowledge the original authors of the
structural data.