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(2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia-diazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra-solvate.
| Content Provider | Europe PMC |
|---|---|
| Author | Shibata, Hiroki Mizuguchi, Jin |
| Copyright Year | 2010 |
| Abstract | The title compound, [Na(C23H28N17OS2)(CH3OH)(C6H5OH)]·4C6H5OH, is a five-coordinate NaI complex. The Na+ cation is bound to three N atoms of the triazinide ligand, two from each pyrazole ring and one from the central deprotonated triazine ring system. O atoms from a methanol and a phenol molecule complete the five-coordinate NaN3O2 coordination environment. The asymmetric unit also includes three complete and two half phenol molecules, four of which are hydrogen bonded to the N atoms of the thiadiazole ring. Two of the phenol solvent molecules are disordered over two discrete inversion centres. The triazinide ligand is essentially planar (mean deviation from the least-squares plane = 0.0524 Å), with the methyl groups of the tert-butyl substituents on the pyrazole rings located above and below the plane. The planarity of this system is further assisted by the formation of four intramolecular N—H⋯N hydrogen bonds between the N—H bonds of both amino groups on the pyrazole rings and the N atoms of the triazine ring and also from each of the adjacent diazene (–N=N–) bonds. The highly polar molecules are stacked along the a axis through the central Na atom sandwiched by two kinds of alternating intermolecular hydrogen bonds: O(carbonyl)⋯H—O(methanol)/Na/O—H(phenol)⋯O(carbonyl). These interactions form two polymer chains per molecule. |
| Journal | Acta crystallographica. Section E, Structure Reports Online |
| Volume Number | 66 |
| PubMed Central reference number | PMC2983962 |
| Issue Number | Pt 4 |
| Issue Number | pt 4 |
| PubMed reference number | 21580548 |
| e-ISSN | 16005368 |
| DOI | 10.1107/s160053681001086x |
| Language | English |
| Publisher | International Union of Crystallography |
| Publisher Date | 2010-03-27 |
| Access Restriction | Open |
| Rights License | This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. © Shibata and Mizuguchi 2010 |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry Condensed Matter Physics Materials Science |
