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

ABSTRACT: 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.

SUBMITTER: Miranda MD 

PROVIDER: S-EPMC3589037 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

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

Miranda Micael D MD   Ramos Silva Manuela M   Maria Teresa M R TM   Balakrishna Avula A   Sobral Abilio J F N AJ  

Acta crystallographica. Section E, Structure reports online 20121128 Pt 12

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 po  ...[more]

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