Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206676
Preview
| Coordinates | 7206676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H12 N8 O5 |
|---|---|
| Calculated formula | C8 H12 N8 O5 |
| SMILES | c1(nc(nc(n1)N)N)N.O=C(O)C1=CC(=O)NC(=O)N1.O |
| Title of publication | The influence of water on dielectric property in cocrystal compound of [orotic acid][melamine]·H2O |
| Authors of publication | Xu, Hao-Ran; Zhang, Qian-Chong; Ren, Yan-Ping; Zhao, Hai-Xia; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6361 |
| a | 8.2133 ± 0.0006 Å |
| b | 8.3969 ± 0.0007 Å |
| c | 9.8069 ± 0.0008 Å |
| α | 113.304 ± 0.008° |
| β | 97.788 ± 0.007° |
| γ | 99.804 ± 0.007° |
| Cell volume | 596.52 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206676.cif |
| 180397 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/66. |
7206676.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206676.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206676.cif |
| 29980 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206674, 7206675, 7206676 via cif-deposit CGI script. |
7206676.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.