Dataset Information

(E,E,E,E)-2,3,5,6-Tetra-kis{2-[4-(dimethyl-amino)-phen-yl]ethen-yl}pyrazine.

ABSTRACT: In the title compound, C(44)H(48)N(6), the essentially planar mol-ecule [maximum deviation from the mean plane of the ? system of 0.271?(3)?Å] is located on a crystallographic centre of inversion. The almost planar (angle sums at N atoms = 357.6 and 357.1°) dimethyl-amino groups and short C-N bonds of the aniline groups [both 1.379?(4)?Å] indicate strong electronic coupling between these groups and the central pyrazine ring.

SUBMITTER: Schmitt V

PROVIDER: S-EPMC3120474 | biostudies-other | 2011 Jun

REPOSITORIES: biostudies-other

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(E,E,E,E)-2,3,5,6-Tetra-kis{2-[4-(dimethyl-amino)-phen-yl]ethen-yl}pyrazine.

Schmitt Volker V Schollmeyer Dieter D Detert Heiner H

Acta crystallographica. Section E, Structure reports online 20110528 Pt 6

In the title compound, C(44)H(48)N(6), the essentially planar mol-ecule [maximum deviation from the mean plane of the π system of 0.271 (3) Å] is located on a crystallographic centre of inversion. The almost planar (angle sums at N atoms = 357.6 and 357.1°) dimethyl-amino groups and short C-N bonds of the aniline groups [both 1.379 (4) Å] indicate strong electronic coupling between these groups and the central pyrazine ring. ...[more]

PMID: 21754911

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Project description:Two polymorphs of the title tetra-kis-substituted pyrazine carb-oxy-lic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene))tetra-kis-(sulfanedi-yl]}tetra-propionic acid, C20H28N2O8S4, (H4L1), have been obtained, H4L1_A and H4L1_B. Each structure crystallized with half a mol-ecule in the asymmetric unit of a triclinic P unit cell. The whole mol-ecules are generated by inversion symmetry, with the pyrazine rings being located about inversion centers. The crystals of H4L1_B were of poor quality, but the X-ray diffraction analysis does show the change in conformation of the -CH2-S-CH2-CH2- side chains compared to those in polymorph H4L1_A. In the crystal of H4L1_A, mol-ecules are linked by two pairs of O-H⋯O hydrogen bonds, enclosing R 2 2(8) ring motifs forming layers parallel to plane (100), which are linked by C-H⋯O hydrogen bonds to form a supra-molecular framework. In the crystal of H4L1_B, mol-ecules are also linked by two pairs of O-H⋯O hydrogen bonds enclosing R 2 2(8) ring motifs, however here, chains are formed propagating in the [001] direction and stacking up the a-axis. Reaction of H4L1 with Hg(NO3)2 in the presence of a potassium acetate buffer did not produce the expected binuclear complex, instead crystals of a potassium-organic framework were obtained, poly[(μ-3-{[(3,5,6-tris-{[(2-carb-oxy-eth-yl)sulfan-yl]meth-yl}pyrazin-2-yl)meth-yl]sulfan-yl}propano-ato)potassium], [K(C20H27N2O8S4)] n (KH3L1). The organic mono-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. A carb-oxy H atom is disordered by symmetry and the charge is compensated for by a potassium ion. A similar reaction with Zn(NO3)2 resulted in the formation of crystals of a dipotassium-organic framework, poly[(μ-3,3'-{[(3,6-bis-{[(2-carb-oxy-eth-yl)sulfan-yl]meth-yl}pyrazine-2,5-di-yl)bis(methyl-ene)]bis-(sulfanedi-yl)}dipropionato)dipotassium], [K2(C20H26N2O8S4)] n (K2H2L1). Here, the organic di-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. Two symmetry-related acid groups are deprotonated and the charges are compensated for by two potassium ions.

Dataset Information

(E,E,E,E)-2,3,5,6-Tetra-kis{2-[4-(dimethyl-amino)-phen-yl]ethen-yl}pyrazine.

Publications

(E,E,E,E)-2,3,5,6-Tetra-kis{2-[4-(dimethyl-amino)-phen-yl]ethen-yl}pyrazine.

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