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Information card for entry 2240705
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| Coordinates | 2240705.cif |
|---|---|
| Structure factors | 2240705.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile |
|---|---|
| Formula | C6 H6 N4 S |
| Calculated formula | C6 H6 N4 S |
| SMILES | S=c1[nH]c(N)cc(N)c1C#N |
| Title of publication | Crystal structure of 4,6-diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Singh, Kuldip; Hussein, Bahgat R. M.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o993 - o994 |
| a | 26.252 ± 0.008 Å |
| b | 4.367 ± 0.0014 Å |
| c | 12.523 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1435.7 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1086 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.866 |
| 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 |
2240705.cif 2240705.hkl |
| 136861 | 2015-05-18 | cif/ hkl/ Adding structures of 2240705 via cif-deposit CGI script. |
2240705.cif 2240705.hkl |
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Users of the data should acknowledge the original authors of the
structural data.