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Information card for entry 1571264
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| Coordinates | 1571264.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 1-methyluracil |
|---|---|
| Formula | C5 H6 N2 O2 |
| Calculated formula | C5 H6 N2 O2 |
| SMILES | O=C1C=CN(C(=O)N1)C |
| Title of publication | Dynamical refinement with multipolar electron scattering factors. |
| Authors of publication | Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria |
| Journal of publication | IUCrJ |
| Year of publication | 2024 |
| Journal volume | 11 |
| Journal issue | 3 |
| a | 13.1931 Å |
| b | 13.214 Å |
| c | 6.213 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1083.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 72 |
| Hermann-Mauguin space group symbol | I b a m |
| Hall space group symbol | -I 2 2c |
| Residual factor for all reflections | 0.1257 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for significantly intense reflections | 0 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.7109 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.0251 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290612 (current) | 2024-03-23 | cif/ Adding structures of 1571262, 1571263, 1571264 via cif-deposit CGI script. |
1571264.cif |
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Users of the data should acknowledge the original authors of the
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