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Information card for entry 2105329
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| Coordinates | 2105329.cif |
|---|---|
| Structure factors | 2105329.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-dimethylurea |
|---|---|
| Formula | C3 H8 N2 O |
| Calculated formula | C3 H8 N2 O |
| SMILES | CNC(=O)NC |
| Title of publication | Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea |
| Authors of publication | Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | 70 - 76 |
| a | 10.8522 ± 0.0006 Å |
| b | 4.9102 ± 0.0003 Å |
| c | 4.5766 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 243.87 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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