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Information card for entry 2240401
Preview
| Coordinates | 2240401.cif |
|---|---|
| Structure factors | 2240401.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Adamantan-1-yl)-4-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C18 H20 Cl N3 S |
| Calculated formula | C18 H20 Cl N3 S |
| SMILES | S=C1N(c2ccc(Cl)cc2)C(=NN1)C12CC3CC(CC(C1)C3)C2 |
| Title of publication | Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Al-Wabli, Reem I.; El-Emam, Ali A.; Alroqi, Obaid S.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o115 - o116 |
| a | 23.1302 ± 0.0005 Å |
| b | 23.1302 ± 0.0005 Å |
| c | 6.41 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3429.39 ± 0.15 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240401.cif 2240401.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240401.cif 2240401.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240401.cif 2240401.hkl |
| 129980 | 2015-01-18 | cif/ hkl/ Adding structures of 2240401 via cif-deposit CGI script. |
2240401.cif 2240401.hkl |
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Users of the data should acknowledge the original authors of the
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