Title

A Solvate of the Diacetate Salt of the Octaethyltetraphenylporphyrin Dication, H₄OETPP²⁺.2CH₃COO^-.3CH₃COOH.- CH₂CI₂

Author Info

K. M. Barkigia, Brookhaven National Laboratory, New York
J. Fajer, Brookhaven National Laboratory, New York
M. Dolores Berber-Jimenez, University of California - DavisFollow
K. M. Smith, University of California - Davis

Recommended Citation

Published in Acta Crystallographica, Volume C51, March 1, 1995, pages 511-515.

NOTE: At the time of publication, the author FIRST & LAST NAME was not yet affiliated with Cal Poly.

The definitive version is available at https://doi.org/10.1107/S0108270194008978.

Abstract

The structure of 2,3,7,8,12,13,17,18-octaethyl-5,10,15,-20-tetraphenylporphyrin(2+) diacetate acetic acid dichloromethane solvate, C₆₀H₆₄N₄²⁺.2C₂H₃O₂-.3C₂H₄-O₂.CH₂CI₂, has been determined at 200K. The molecule is severely non-planar and adopts an $4 saddle shape. It is the most distorted member of the OETPP series reported to date, with displacements of the β- pyrrole C atoms from the plane of the four N atoms as great as 1.42 Å, and acute tilts of the phenyl rings relative to the porphyrin plane. The two acetate counterions act as bidentate ligands which bond to the H atoms on opposite pairs of N atoms. The crystal lattice also contains three acetic acid molecules of solvation per porphyrin molecule, all of which are involved in hydrogen bonds to the acetate molecules. An 'innocent' molecule of CH₂CI₂ is also present.

Copyright

1995 International Union of Crystallography.