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Information card for entry 2232358
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| Coordinates | 2232358.cif |
|---|---|
| Structure factors | 2232358.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-[(2,4-Difluorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro- 1<i>H</i>-pyrazole-1-carbothioamide |
|---|---|
| Formula | C11 H9 F2 N5 O S |
| Calculated formula | C11 H9 F2 N5 O S |
| SMILES | S=C(N1N=C(C(=N\Nc2ccc(F)cc2F)\C1=O)C)N |
| Title of publication | 4-[(2,4-Difluorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
| Authors of publication | Fun, Hoong-Kun; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Shetty, Shobhitha; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3116 |
| a | 7.9003 ± 0.0001 Å |
| b | 8.24 ± 0.0001 Å |
| c | 10.1378 ± 0.0001 Å |
| α | 103.409 ± 0.001° |
| β | 99.864 ± 0.001° |
| γ | 99.372 ± 0.001° |
| Cell volume | 618.184 ± 0.013 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
2232358.cif 2232358.hkl |
| 181245 | 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 2/23/23. |
2232358.cif 2232358.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. |
2232358.cif 2232358.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232358.cif 2232358.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. | 2232358.cif 2232358.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232358.cif 2232358.hkl |
| 31013 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232358 via cif-deposit CGI script. |
2232358.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.