Acta Crystallographica Section E (Dec 2012)

5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate

  • Micael D. Miranda,
  • Manuela Ramos Silva,
  • Teresa M. R. Maria,
  • Avula Balakrishna,
  • Abilio J. F. N. Sobral

DOI
https://doi.org/10.1107/S1600536812047332
Journal volume & issue
Vol. 68, no. 12
pp. o3462 – o3463

Abstract

Read online

Molecules of the title compound, C52H38N4O8, are located on an inversion center so that the asymmetric cell contains one half of the molecule. 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 molecules in voids of volume 217 Å3 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.