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Information card for entry 4516514
Preview
| Coordinates | 4516514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | oxalic acid urea addition compound |
|---|---|
| Chemical name | 'ethanedioic acid urea addition compound' |
| Formula | C4 H10 N4 O6 |
| Calculated formula | C4 H10 N4 O6 |
| SMILES | C(=O)(O)C(=O)O.C(=O)(N)N.C(=O)(N)N |
| Title of publication | Electron Density Distribution of Urea in Co-crystals with Rigid and Flexible Dicarboxylic Acids |
| Authors of publication | Krawczuk, Anna; Gryl, Marlena; Pitak, Mateusz B.; Stadnicka, Katarzyna |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 5578 |
| a | 5.0451 ± 0.0001 Å |
| b | 12.3754 ± 0.0002 Å |
| c | 6.8563 ± 0.0001 Å |
| α | 90° |
| β | 96.289 ± 0.001° |
| γ | 90° |
| Cell volume | 425.498 ± 0.013 Å3 |
| Cell temperature | 80 ± 2 K |
| Ambient diffraction temperature | 80 ± 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for all reflections included in the refinement | 0.02 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.217 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231351 (current) | 2019-11-22 | cif/ Adding structures of 4516514 via cif-deposit CGI script. |
4516514.cif |
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