Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019257
Preview
| Coordinates | 2019257.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate |
|---|---|
| Formula | C15 H21 N6 Nd O18 |
| Calculated formula | C15 H21 N6 Nd O18 |
| SMILES | [Nd]123([O]=C4NC(=O)NC=C4C(=O)O1)([O]=C1NC(=O)NC=C1C(=O)O2)([O]=C1C(=CNC(=O)N1)C(=O)O3)([OH2])([OH2])[OH2].O.O.O |
| Title of publication | A dense hydrogen-bonding network and an unusually large packing index in triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate |
| Authors of publication | Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1378 - 1382 |
| a | 6.7298 ± 0.0004 Å |
| b | 11.4266 ± 0.0007 Å |
| c | 15.2522 ± 0.001 Å |
| α | 90° |
| β | 102.292 ± 0.001° |
| γ | 90° |
| Cell volume | 1145.99 ± 0.12 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0217 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0461 |
| Weighted residual factors for all reflections included in the refinement | 0.0467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2019257.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. |
2019257.cif |
| 91226 | 2013-12-09 | cif/ Adding structures of 2019257 via cif-deposit CGI script. |
2019257.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.