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Information card for entry 2241516
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| Coordinates | 2241516.cif |
|---|---|
| Structure factors | 2241516.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methylsulfanyl-2-(2<i>H</i>-tetrazol-2-yl)pyrimidine |
|---|---|
| Formula | C6 H6 N6 S |
| Calculated formula | C6 H6 N6 S |
| SMILES | S(c1nc(n2ncnn2)ccn1)C |
| Title of publication | Crystal structure of 4-methylsulfanyl-2-(2<i>H</i>-tetrazol-2-yl)pyrimidine |
| Authors of publication | Thomann, Andreas; Huch, Volker; Hartmann, Rolf W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1051 - o1052 |
| a | 6.3001 ± 0.0017 Å |
| b | 7.393 ± 0.002 Å |
| c | 18.159 ± 0.005 Å |
| α | 91.407 ± 0.007° |
| β | 95.864 ± 0.007° |
| γ | 102.695 ± 0.008° |
| Cell volume | 819.8 ± 0.4 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241516.cif 2241516.hkl |
| 174769 | 2016-01-22 | cif/ hkl/ Adding structures of 2241516 via cif-deposit CGI script. |
2241516.cif 2241516.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.