5,10,15,20-Tetra-kis(4-acetyl-oxyphen-yl)porphyrin including an unknown solvate.

Acta Crystallogr Sect E Struct Rep Online

CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra, Portugal.

Published: December 2012

Mol-ecules of the title compound, C52H38N4O8, are located on an inversion center so that the asymmetric cell contains one half of the mol-ecule. The macrocycle exhibits a ruffled conformation with a maximum deviation of 0.16 Å for the 24 macrocycle atoms: the dihedral angle between adjacent five-membered rings is 5.13 (19)°. The benzene rings are rotated by 70.25 (19)° with respect to their adjacent protonated five-membered rings, and by 65.56 (19)° with respect to the unprotonated rings. The porphyrin conformation is supported by bifurcated N-H⋯(N,N) hydrogen bonds. The structure contained poorly resolved solvent mol-ecules in voids of volume 217 Å(3) per unit cell. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. As the solvent could not be identified exactly, it was not included in the calculation of the overall formula weight, density and absorption coefficient.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3589037PMC
http://dx.doi.org/10.1107/S1600536812047332DOI Listing

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