Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241182
Preview
| Coordinates | 7241182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-methylhydantoin |
|---|---|
| Chemical name | 1-methylimidazolidine-2,4-dione |
| Formula | C4 H6 N2 O2 |
| Calculated formula | C4 H6 N2 O2 |
| SMILES | N1(C(=O)NC(=O)C1)C |
| Title of publication | Polymorphism in 1-Methylhydantoin: Investigation by Periodic DFT Calculations and Characterization of the Third Polymorph |
| Authors of publication | Nogueira, Bernardo Albuquerque; Milani, Alberto; Ogruc Ildiz, Gulce; Paixão, José; Castiglioni, Chiara; Fausto, Rui |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.8466 ± 0.0002 Å |
| b | 9.8257 ± 0.0003 Å |
| c | 20.3107 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1565.92 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255909 (current) | 2020-09-05 | cif/ Adding structures of 7241182 via cif-deposit CGI script. |
7241182.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.