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Information card for entry 2231977
Preview
| Coordinates | 2231977.cif |
|---|---|
| Structure factors | 2231977.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-[2-(4-Bromophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro- 1<i>H</i>-pyrazole-1-carbothioamide |
|---|---|
| Formula | C11 H10 Br N5 O S |
| Calculated formula | C11 H10 Br N5 O S |
| SMILES | S=C(N1N=C(C(=N\Nc2ccc(Br)cc2)\C1=O)C)N |
| Title of publication | 4-[2-(4-Bromophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
| Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Shetty, Shobhitha; Kalluraya, BalaKrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2570 |
| a | 25.608 ± 0.0018 Å |
| b | 11.6686 ± 0.0008 Å |
| c | 9.0823 ± 0.0006 Å |
| α | 90° |
| β | 98.907 ± 0.002° |
| γ | 90° |
| Cell volume | 2681.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| 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 |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231977.cif 2231977.hkl |
| 201979 | 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. |
2231977.cif 2231977.hkl |
| 181241 | 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 2/23/19. |
2231977.cif 2231977.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. |
2231977.cif 2231977.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231977.cif 2231977.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. | 2231977.cif 2231977.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231977.cif 2231977.hkl |
| 29265 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231977 via cif-deposit CGI script. |
2231977.cif |
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Users of the data should acknowledge the original authors of the
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