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(2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate

The title compound, [Na(C(23)H(28)N(17)OS(2))(CH(3)OH)(C(6)H(5)OH)]·4C(6)H(5)OH, is a five-coordinate Na(I) 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 an...

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Autores principales: Shibata, Hiroki, Mizuguchi, Jin
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983962/
https://www.ncbi.nlm.nih.gov/pubmed/21580548
http://dx.doi.org/10.1107/S160053681001086X
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author Shibata, Hiroki
Mizuguchi, Jin
author_facet Shibata, Hiroki
Mizuguchi, Jin
author_sort Shibata, Hiroki
collection PubMed
description The title compound, [Na(C(23)H(28)N(17)OS(2))(CH(3)OH)(C(6)H(5)OH)]·4C(6)H(5)OH, is a five-coordinate Na(I) 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 NaN(3)O(2) 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.
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spelling pubmed-29839622010-12-30 (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate Shibata, Hiroki Mizuguchi, Jin Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers The title compound, [Na(C(23)H(28)N(17)OS(2))(CH(3)OH)(C(6)H(5)OH)]·4C(6)H(5)OH, is a five-coordinate Na(I) 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 NaN(3)O(2) 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. International Union of Crystallography 2010-03-27 /pmc/articles/PMC2983962/ /pubmed/21580548 http://dx.doi.org/10.1107/S160053681001086X Text en © Shibata and Mizuguchi 2010 http://creativecommons.org/licenses/by/2.0/uk/ 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.
spellingShingle Metal-Organic Papers
Shibata, Hiroki
Mizuguchi, Jin
(2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate
title (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate
title_full (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate
title_fullStr (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate
title_full_unstemmed (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate
title_short (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate
title_sort (2,6-bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia­diazol-5-yl)diazen­yl]-1h-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra­solvate
topic Metal-Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983962/
https://www.ncbi.nlm.nih.gov/pubmed/21580548
http://dx.doi.org/10.1107/S160053681001086X
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AT mizuguchijin 26bis5amino3tertbutyl43methyl124thiadiazol5yldiazenyl1hpyrazol1yl4oxo14dihydro135triazin1idomethanolphenolsodiumphenoltetrasolvate