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Information card for entry 2240529
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| Coordinates | 2240529.cif |
|---|---|
| Structure factors | 2240529.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,3'-Diisopropyl-1,1'-(pyridine-2,6-diyl)bis[1<i>H</i>-imidazole-2(3<i>H</i>)-thione] |
|---|---|
| Formula | C17 H21 N5 S2 |
| Calculated formula | C17 H21 N5 S2 |
| SMILES | S=C1N(c2nc(ccc2)N2C=CN(C2=S)C(C)C)C=CN1C(C)C |
| Title of publication | Crystal structure of 3,3'-diisopropyl-1,1'-(pyridine-2,6-diyl)bis[1<i>H</i>-imidazole-2(3<i>H</i>)-thione] |
| Authors of publication | Sun, Ying; Wang, Hui; Jia, Wei-Guo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o255 |
| a | 14.7942 ± 0.0011 Å |
| b | 8.9398 ± 0.0007 Å |
| c | 13.8194 ± 0.0011 Å |
| α | 90° |
| β | 101.675 ± 0.001° |
| γ | 90° |
| Cell volume | 1789.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240529.cif 2240529.hkl |
| 181325 | 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 2/24/05. |
2240529.cif 2240529.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. |
2240529.cif 2240529.hkl |
| 134397 | 2015-03-26 | cif/ hkl/ Adding structures of 2240529 via cif-deposit CGI script. |
2240529.cif 2240529.hkl |
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Users of the data should acknowledge the original authors of the
structural data.