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Information card for entry 2019369
Preview
| Coordinates | 2019369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | urea |
|---|---|
| Formula | C H4 N2 O |
| Calculated formula | C H4 N2 O |
| SMILES | NC(=O)N |
| Title of publication | The charge density of urea from synchrotron diffraction data |
| Authors of publication | Birkedal, Henrik; Madsen, Dennis; Mathiesen, Ragnvald H.; Knudsen, Kenneth; Weber, Hans-Peter; Pattison, Philip; Schwarzenbach, Dieter |
| Journal of publication | Acta Crystallographica Section A Foundations of Crystallography |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | 371 - 381 |
| a | 5.578 ± 0.0006 Å |
| b | 5.578 ± 0.0006 Å |
| c | 4.686 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 145.8 ± 0.03 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 113 |
| Hermann-Mauguin space group symbol | P -4 21 m |
| Hall space group symbol | P -4 2ab |
| Residual factor for all reflections | 0.0204 |
| Weighted residual factors for all reflections included in the refinement | 0.0104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1661 |
| Diffraction radiation wavelength | 0.5996 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019369.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019369.cif |
| 99300 | 2014-01-30 | cif/ Adding structures of 2019369 via cif-deposit CGI script. |
2019369.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.