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Cis-1,2-Bis{[4-(4-pyrid-yl)pyrimidin-2-yl]sulfanylmeth-yl}benzene.

ABSTRACT: The mol-ecular skeleton of the title mol-ecule, C(26)H(20)N(6)S(2), adopts a cis conformation with the two arms positioned on one side of the benzene ring plane. Intra-molecular ?-? inter-actions between the pyrimidine rings [centroid-centroid distance = 3.654?(2)?Å] and between the pyridine rings [centroid-centroid distance = 3.775?(2)?Å] help to set the mol-ecular conformation; the pyrimidine rings, as well as the pyridine rings, are nearly parallel, forming dihedral angles of 4.12?(14) and 2.46?(14)°, respectively.

SUBMITTER: Dong HZ

PROVIDER: S-EPMC2972128 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

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cis-1,2-Bis{[4-(4-pyrid-yl)pyrimidin-2-yl]sulfanylmeth-yl}benzene.

Dong Hua-Ze HZ Zhu Hai-Bin HB Gou Shao-Hua SH

Acta crystallographica. Section E, Structure reports online 20091104 Pt 12

The mol-ecular skeleton of the title mol-ecule, C(26)H(20)N(6)S(2), adopts a cis conformation with the two arms positioned on one side of the benzene ring plane. Intra-molecular π-π inter-actions between the pyrimidine rings [centroid-centroid distance = 3.654 (2) Å] and between the pyridine rings [centroid-centroid distance = 3.775 (2) Å] help to set the mol-ecular conformation; the pyrimidine rings, as well as the pyridine rings, are nearly parallel, forming dihedral angles of 4.12 (14) and 2. ...[more]

PMID: 21578717

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Project description:In the title compound, C(21)H(18)N(6)S(2), the dihedral angles between the aromatic rings in the two 4-(4-pyrid-yl)pyrimidine residues are 23.45 (13) and 2.67 (14)°. Whereas one of the C-S-C-C torsion angles corresponds to a staggered conformation, the other is gauche.

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catena-Poly[[[bis-(thio-cyanato-?N)zinc(II)]-?-1,2-bis-{[2-(2-pyrid-yl)-1H-imidazol-1-yl]meth-yl}benzene] 0.28-hydrate].

Project description:The title one-dimensional coordination polymer, {[Zn(NCS)(2)(C(24)H(20)N(6))(2)]·0.28H(2)O}(n), was obtained by the reaction of Zn(OAc)(2)·2H(2)O, KSCN and 1,2-bis-{[2-(2-pyrid-yl)-1H-imid-azol-1-yl]meth-yl}benzene (hereafter L). The Zn(II) ion shows a distorted octa-hedral coordination geometry and is coordin-ated by two N atoms from two SCN(-) anions and four N atoms from two organic ligands. The L ligands act as bridging bis-chelating ligands with cis coordination modes at the Zn(II) ion. One-dimensional coordination polymers are arranged into layers by ?-? stacking inter-actions between the imidazole rings of adjacent chains, with an inter-planar distance of 3.46?(1)?Å and centroid-centroid distances of 3.8775?(16)?Å. One of the thio-cyanate ligands is disordered over two positions with an occupancy factor of 0.564?(3) for the major component. The partially occupied water mol-ecule forms an O-H?S hydrogen bond with the disordered thio-cyanate group.

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