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Information card for entry 2020576
Preview
| Coordinates | 2020576.cif |
|---|---|
| Structure factors | 2020576.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Pyrimidine-2,4-diamine‒1,4-dioxane (2/1) |
|---|---|
| Formula | C6 H10 N4 O |
| Calculated formula | C6 H10 N4 O |
| SMILES | C1OCCOC1.c1(nccc(n1)N)N.c1(nccc(n1)N)N |
| Title of publication | One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine |
| Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| a | 7.6282 ± 0.0014 Å |
| b | 7.2157 ± 0.0009 Å |
| c | 13.879 ± 0.002 Å |
| α | 90° |
| β | 102.243 ± 0.015° |
| γ | 90° |
| Cell volume | 746.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186037 (current) | 2016-08-27 | cif/ hkl/ Adding structures of 2020575, 2020576, 2020577, 2020578, 2020579, 2020580, 2020581 via cif-deposit CGI script. |
2020576.cif 2020576.hkl |
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Users of the data should acknowledge the original authors of the
structural data.