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Information card for entry 4503129
Preview
| Coordinates | 4503129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Urea Imidazolidone Co-crystal |
|---|---|
| Chemical name | Urea Imidazolidone Co-crystal |
| Formula | C4 H10 N4 O2 |
| Calculated formula | C4 H10 N4 O2 |
| SMILES | C(=O)(N)N.C1(=O)NCCN1 |
| Title of publication | Cocrystal of Urea and Imidazolidone: Formation of an Unexpected 1-D Substructure in a Plausibly Predictable Cocrystal |
| Authors of publication | Deutsch, Zvicka; Bernstein, Joel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 3537 |
| a | 5.112 ± 0.003 Å |
| b | 7.944 ± 0.004 Å |
| c | 9.247 ± 0.005 Å |
| α | 85.623 ± 0.01° |
| β | 74.924 ± 0.01° |
| γ | 75.352 ± 0.009° |
| Cell volume | 350.8 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503129.cif |
| 179562 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31. |
4503129.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503129.cif |
| 41371 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503129 via cif-deposit CGI script. |
4503129.cif |
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Users of the data should acknowledge the original authors of the
structural data.