Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505328
Preview
| Coordinates | 4505328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C7 H8 N2 O3 |
|---|---|
| Calculated formula | C7 H8 N2 O3 |
| SMILES | O=C1NC(=O)C(=C(C)C)C(=O)N1 |
| Title of publication | An Experimental and Theoretical Search for Polymorphs of Barbituric Acid: The Challenges of Even Limited Conformational Flexibility |
| Authors of publication | Lewis, Thomas C.; Tocher, Derek A.; Price, Sarah L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 979 |
| a | 8.0309 ± 0.0014 Å |
| b | 11.98 ± 0.002 Å |
| c | 7.8139 ± 0.0013 Å |
| α | 90° |
| β | 107.038 ± 0.003° |
| γ | 90° |
| Cell volume | 718.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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. |
4505328.cif |
| 179588 | 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 4/50/53. |
4505328.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505328.cif |
| 51388 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505326, 4505327, 4505328 via cif-deposit CGI script. |
4505328.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.