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Information card for entry 2231167
Preview
| Coordinates | 2231167.cif |
|---|---|
| Structure factors | 2231167.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-4-phenyl-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C20 H23 N3 S |
| Calculated formula | C20 H23 N3 S |
| SMILES | S=C1N(c2ccccc2)C(=NN1)C(c1ccc(cc1)CC(C)C)C |
| Title of publication | 3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Fun, Hoong-Kun; Yeap, Chin Sing; Manjunath, K.; Prasad, D. Jagadeesh; Poojary, Boja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1943 |
| a | 6.3249 ± 0.0002 Å |
| b | 12.4958 ± 0.0005 Å |
| c | 12.9125 ± 0.0004 Å |
| α | 77.649 ± 0.001° |
| β | 78.133 ± 0.001° |
| γ | 76.551 ± 0.001° |
| Cell volume | 956.44 ± 0.06 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1608 |
| Weighted residual factors for all reflections included in the refinement | 0.1902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2231167.cif 2231167.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. |
2231167.cif 2231167.hkl |
| 181233 | 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 2/23/11. |
2231167.cif 2231167.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. |
2231167.cif 2231167.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231167.cif 2231167.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. | 2231167.cif 2231167.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231167.cif 2231167.hkl |
| 27075 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231167 via cif-deposit CGI script. |
2231167.cif |
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Users of the data should acknowledge the original authors of the
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