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Information card for entry 2022258
Preview
| Coordinates | 2022258.cif |
|---|---|
| Structure factors | 2022258.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-Disulfanediylbis(pyrimidine-4,6-diamine) |
|---|---|
| Formula | C8 H10 N8 S2 |
| Calculated formula | C8 H10 N8 S2 |
| SMILES | n1c(nc(N)cc1N)SSc1nc(N)cc(N)n1 |
| Title of publication | When solvent becomes reactant: a study of 6-aminothiocytosine derivatives |
| Authors of publication | Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 992 - 999 |
| a | 12.3766 ± 0.0003 Å |
| b | 10.7745 ± 0.0002 Å |
| c | 9.205 ± 0.0002 Å |
| α | 90° |
| β | 104.777 ± 0.002° |
| γ | 90° |
| Cell volume | 1186.9 ± 0.05 Å3 |
| Cell temperature | 130 ± 1 K |
| Ambient diffraction temperature | 130 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0225 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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 |
|---|---|---|---|
| 256848 (current) | 2020-09-30 | cif/ hkl/ Adding structures of 2022258, 2022259, 2022260, 2022261 via cif-deposit CGI script. |
2022258.cif 2022258.hkl |
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Users of the data should acknowledge the original authors of the
structural data.