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Information card for entry 1544226
Preview
| Coordinates | 1544226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | urea |
|---|---|
| Chemical name | urea |
| Formula | C H4 N2 O |
| Calculated formula | C H4 N2 O |
| SMILES | C(=O)(N)N |
| Title of publication | H-Bond Breaking in High-Pressure Urea |
| Authors of publication | Olejniczak, Anna; Ostrowska, Kinga; Katrusiak, Andrzej |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 35 |
| Pages of publication | 15761 |
| a | 3.414 ± 0.003 Å |
| b | 7.36 ± 0.008 Å |
| c | 4.606 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 115.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 3100000 kPa |
| 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| 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 |
|---|---|---|---|
| 186852 (current) | 2016-09-30 | cif/ Adding structures of 1544223, 1544224, 1544225, 1544226 via cif-deposit CGI script. |
1544226.cif |
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Users of the data should acknowledge the original authors of the
structural data.