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Information card for entry 2235458
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| Coordinates | 2235458.cif |
|---|---|
| Structure factors | 2235458.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Adamantan-1-yl)-4-[(<i>E</i>)-(2,6-difluorobenzylidene)amino]-1-[(4- phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C30 H34 F2 N6 S |
| Calculated formula | C30 H34 F2 N6 S |
| SMILES | S=C1N(/N=C/c2c(F)cccc2F)C(=NN1CN1CCN(CC1)c1ccccc1)C12CC3CC(CC(C1)C3)C2 |
| Title of publication | 3-(Adamantan-1-yl)-4-[(<i>E</i>)-(2,6-difluorobenzylidene)amino]-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2031 |
| a | 17.2712 ± 0.0003 Å |
| b | 7.7141 ± 0.0001 Å |
| c | 21.3157 ± 0.0004 Å |
| α | 90° |
| β | 95.245 ± 0.002° |
| γ | 90° |
| Cell volume | 2828.04 ± 0.08 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235458.cif 2235458.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. |
2235458.cif 2235458.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235458.cif 2235458.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. | 2235458.cif 2235458.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235458.cif 2235458.hkl |
| 63927 | 2012-08-10 | cif/ Adding structures of 2235458 via cif-deposit CGI script. |
2235458.cif |
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Users of the data should acknowledge the original authors of the
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