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Information card for entry 2021984
Preview
| Coordinates | 2021984.cif |
|---|---|
| Structure factors | 2021984.hkl |
| Original IUCr paper | HTML |
| Common name | 6-Aminothiocytosine dimethylformamide monosolvate |
|---|---|
| Chemical name | 4,6-Diamino-1,2-dihydropyrimidine-2-thione dimethylformamide monosolvate |
| Formula | C7 H13 N5 O S |
| Calculated formula | C7 H13 N5 O S |
| SMILES | [nH]1c(=S)nc(N)cc1N.N(C=O)(C)C |
| Title of publication | Solvent influence on the crystal packing of 6-aminothiocytosine |
| Authors of publication | Grześkiewicz, Anita M.; Ostrowska, Agata; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 9.7682 ± 0.0006 Å |
| b | 13.3671 ± 0.0013 Å |
| c | 16.5201 ± 0.0014 Å |
| α | 90° |
| β | 99.03 ± 0.007° |
| γ | 90° |
| Cell volume | 2130.3 ± 0.3 Å3 |
| Cell temperature | 130 ± 1 K |
| Ambient diffraction temperature | 130 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.1073 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2117 |
| Weighted residual factors for all reflections included in the refinement | 0.2243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248147 (current) | 2020-02-14 | cif/ hkl/ Adding structures of 2021983, 2021984 via cif-deposit CGI script. |
2021984.cif 2021984.hkl |
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Users of the data should acknowledge the original authors of the
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