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Information card for entry 1569817
Preview
| Coordinates | 1569817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H14 N8 O4 S |
|---|---|
| Calculated formula | C7 H14 N8 O4 S |
| SMILES | S=C1NC([O-])=CC(=O)N1.O.Nc1nc(N)[nH+]c(N)n1.O |
| Title of publication | Supramolecular Assemblies of Melamine-2-Thiobarbiturate and Melamine-Barbiturate-2-Thiobarbiturate: Experimental and Theoretical Studies |
| Authors of publication | Moskalenko, Ivan V.; Shilovskikh, Vladimir V.; Nesterov, Pavel V.; Novikov, Alexander S.; Omarova, Malika; Sadovnichii, Roman V.; Gurzhiy, Vladislav V.; Orekhov, Nikita D.; Skorb, Ekaterina V. |
| Journal of publication | Crystals |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 1302 |
| a | 10.7987 ± 0.0003 Å |
| b | 17.7255 ± 0.0004 Å |
| c | 6.76698 ± 0.00019 Å |
| α | 90° |
| β | 90.698 ± 0.003° |
| γ | 90° |
| Cell volume | 1295.19 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286234 (current) | 2023-09-06 | cif/ Adding structures of 1569817 via cif-deposit CGI script. |
1569817.cif |
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Users of the data should acknowledge the original authors of the
structural data.