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Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate.

ABSTRACT: The structure of the title co-crystal, C₂₄H₁₆N₆·4.75H₂O₂, consists of a 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine coformer and hydrogen peroxide solvent mol-ecules in an overall ratio of 1:4.75. Three of the six H₂O₂ mol-ecules modelled in the structure were found to be cross-orientationally disordered over two positions with occupancy ratios 0.846?(9):0.154?(9), 0.75?(2):0.25?(2), and 0.891?(9):0.109?(9). In the crystal, all of the peroxide mol-ecules are linked into hydrogen-bonded chains that propagate parallel to the a axis. These chains are further linked by O-H?N hydrogen bonds to the pyridine groups of the main mol-ecule.

SUBMITTER: Navasardyan MA

PROVIDER: S-EPMC5683516 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate.

Navasardyan Mger A MA Bezzubov Stanislav I SI Kuz'mina Lyudmila G LG Prikhodchenko Petr V PV Churakov Andrei V AV

Acta crystallographica. Section E, Crystallographic communications 20171031 Pt 11

The structure of the title co-crystal, C24H16N6·4.75H2O2, consists of a 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine coformer and hydrogen peroxide solvent mol-ecules in an overall ratio of 1:4.75. Three of the six H2O2 mol-ecules modelled in the structure were found to be cross-orientationally disordered over two positions with occupancy ratios 0.846 (9):0.154 (9), 0.75 (2):0.25 (2), and 0.891 (9):0.109 (9). In the crystal ...[more]

PMID: 29152376

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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

Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate.

Publications

Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate.

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