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Information card for entry 3500126
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| Coordinates | 3500126.cif |
|---|---|
| Structure factors | 3500126.hkl |
| Chemical name | 5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate |
|---|---|
| Formula | C6 H8 N4 O2 |
| Calculated formula | C6 H8 N4 O2 |
| SMILES | n1cnc2NC(C)=CC(=O)n12.O |
| Title of publication | 5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate |
| Authors of publication | José Manuel Méndez-Arriaga; Miguel Quirós |
| Journal of publication | Personal communication to COD |
| Year of publication | 2022 |
| a | 7.665 ± 0.007 Å |
| b | 14.324 ± 0.013 Å |
| c | 6.949 ± 0.006 Å |
| α | 90° |
| β | 92.975 ± 0.012° |
| γ | 90° |
| Cell volume | 761.9 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.2139 |
| Residual factor for significantly intense reflections | 0.1258 |
| Weighted residual factors for significantly intense reflections | 0.2949 |
| Weighted residual factors for all reflections included in the refinement | 0.3351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.836 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275508 (current) | 2022-05-18 | cif/ hkl/ Adding structures of 3500126 via cif-deposit CGI script. |
3500126.cif 3500126.hkl |
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