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Information card for entry 2011688
Preview
| Coordinates | 2011688.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 6-Dimethylamino-5-nitropyrimidin-4-yl diethyldithiocarbamate |
|---|---|
| Formula | C11 H17 N5 O2 S2 |
| Calculated formula | C11 H17 N5 O2 S2 |
| SMILES | n1cnc(c(c1N(C)C)N(=O)=O)SC(=S)N(CC)CC |
| Title of publication | Metabolic pathways of dithiocarbamates from laboratory powder diffraction data |
| Authors of publication | Chernyshev, Vladimir V.; Paseshnichenko, Ksenia A.; Makarov, Vadim A.; Sonneveld, Eduard J.; Schenk, Hendrik |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 1 |
| Pages of publication | 72 - 75 |
| a | 20.013 ± 0.006 Å |
| b | 13.456 ± 0.003 Å |
| c | 11.424 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3076.4 ± 1.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Goodness-of-fit parameter for all reflections | 3.22 |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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