Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516355
Preview
| Coordinates | 1516355.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,3-dimethylurea |
|---|---|
| Chemical name | 1,3-dimethylurea |
| Formula | C3 H8 N2 O |
| Calculated formula | C3 H8 N2 O |
| SMILES | CNC(=O)NC |
| Title of publication | A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations. |
| Authors of publication | Martins, David M. S.; Spanswick, Christopher K.; Middlemiss, Derek S.; Abbas, Nasir; Pulham, Colin R.; Morrison, Carole A. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 20 |
| Pages of publication | 5998 - 6003 |
| a | 4.979 ± 0.001 Å |
| b | 10.775 ± 0.002 Å |
| c | 4.5764 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 245.52 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for all reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516355.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1516355.cif |
| 114802 | 2014-05-29 | cif/ Adding structures of 1516355 via cif-deposit CGI script. |
1516355.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.