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Information card for entry 2239710
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| Coordinates | 2239710.cif |
|---|---|
| Structure factors | 2239710.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Adamantan-1-yl)-4-benzyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C19 H23 N3 S |
| Calculated formula | C19 H23 N3 S |
| SMILES | S=C1N(Cc2ccccc2)C(=NN1)C12CC3CC(CC(C1)C3)C2 |
| Title of publication | 3-(Adamantan-1-yl)-4-benzyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o766 - o767 |
| a | 7.6407 ± 0.0004 Å |
| b | 10.515 ± 0.0005 Å |
| c | 12.3434 ± 0.0005 Å |
| α | 67.1806 ± 0.0013° |
| β | 72.9688 ± 0.0013° |
| γ | 70.0695 ± 0.0014° |
| Cell volume | 844.42 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181897 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239710.cif 2239710.hkl |
| 181316 | 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 2/23/97. |
2239710.cif 2239710.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. |
2239710.cif 2239710.hkl |
| 118147 | 2014-06-26 | cif/ hkl/ Adding structures of 2239710 via cif-deposit CGI script. |
2239710.cif 2239710.hkl |
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