Crystal and molecular structure of dipotassium 5-carboxylato-2-thiouracilate sesquihydrate
| Autor: | E. Horn, E. R. T. Tiekink |
|---|---|
| Rok vydání: | 1995 |
| Předmět: |
chemistry.chemical_classification
Stereochemistry Crystal structure Condensed Matter Physics Inorganic Chemistry chemistry.chemical_compound Crystallography Deprotonation Pentagonal bipyramidal molecular geometry chemistry Octahedron General Materials Science Carboxylate Hydrate Thioamide Monoclinic crystal system |
| Zdroj: | Zeitschrift für Kristallographie - Crystalline Materials. 210:355-358 |
| ISSN: | 2196-7105 2194-4946 |
| DOI: | 10.1524/zkri.1995.210.5.355 |
| Popis: | The crystal structure of K2[5-CO2-2-TU] · 1.5 H2O, C5H5K2N2O4.5S, has been determined at room temperature. The colorless crystals are monoclinic, space group C2/c with unit cell dimensions a = 14.238(6) Å, b = 6.893(4) Å, c = 20.050(4) Å, β = 102.34(2)°, Z = 8 and D x = 1.903 Mg m−3. The structure was solved by direct methods and refined by a full-matrix least-squares procedure to final R = 0.029 using 1494 reflections. The structure is comprised of K+ cations, 5-carboxylate-2-thiouracilate dianions and water molecules in the ratio 4:2:3. The analysis shows that deprotonation of the thionucleobase occurs at the thioamide N(1) atom and at the carboxyl group. The two cations exist in seven coordinate NO5S geometries, one based on a pentagonal bipyramid and the other based on a capped octahedron. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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