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Information card for entry 2240735
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| Coordinates | 2240735.cif |
|---|---|
| Structure factors | 2240735.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Diamino-2-(methylsulfanyl)pyridine-3-carbonitrile |
|---|---|
| Formula | C7 H8 N4 S |
| Calculated formula | C7 H8 N4 S |
| SMILES | S(c1nc(N)cc(N)c1C#N)C |
| Title of publication | Crystal structure of 4,6-diamino-2-(methylsulfanyl)pyridine-3-carbonitrile |
| Authors of publication | Mohamed, Shaaban K.; Knight, Kyle S.; Akkurt, Mehmet; Hussein, Bahgat R. M.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o197 - o198 |
| a | 5.0863 ± 0.0007 Å |
| b | 12.698 ± 0.002 Å |
| c | 13.069 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 844.1 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| 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 |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240735.cif 2240735.hkl |
| 136897 | 2015-05-18 | cif/ hkl/ Adding structures of 2240735 via cif-deposit CGI script. |
2240735.cif 2240735.hkl |
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Users of the data should acknowledge the original authors of the
structural data.