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Information card for entry 2231728
Preview
| Coordinates | 2231728.cif |
|---|---|
| Structure factors | 2231728.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-[2-(2,6-Dichloroanilino)benzyl]-4-[(4-methoxybenzylidene)amino]- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C23 H19 Cl2 N5 O S |
| Calculated formula | C23 H19 Cl2 N5 O S |
| SMILES | Clc1c(Nc2ccccc2CC2=NNC(=S)N2/N=C/c2ccc(OC)cc2)c(Cl)ccc1 |
| Title of publication | 3-[2-(2,6-Dichloroanilino)benzyl]-4-[(4-methoxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Vinduvahini, M.; Roopashree, K. R.; Bhattacharya, Suman; Krishna, K. Mohan; Devaru, Venkatesh B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2535 - o2536 |
| a | 7.9438 ± 0.0004 Å |
| b | 10.9163 ± 0.0007 Å |
| c | 14.0384 ± 0.0008 Å |
| α | 75.332 ± 0.005° |
| β | 75.807 ± 0.005° |
| γ | 88.41 ± 0.005° |
| Cell volume | 1140.98 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0876 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
2231728.cif 2231728.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. |
2231728.cif 2231728.hkl |
| 181239 | 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 2/23/17. |
2231728.cif 2231728.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. |
2231728.cif 2231728.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231728.cif 2231728.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. | 2231728.cif 2231728.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231728.cif 2231728.hkl |
| 27867 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231728 via cif-deposit CGI script. |
2231728.cif |
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Users of the data should acknowledge the original authors of the
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