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

Mol­ecules of the title compound, C(52)H(38)N(4)O(8), 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...

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Autores principales: Miranda, Micael D., Ramos Silva, Manuela, Maria, Teresa M. R., Balakrishna, Avula, Sobral, Abilio J. F. N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3589037/
https://www.ncbi.nlm.nih.gov/pubmed/23476273
http://dx.doi.org/10.1107/S1600536812047332
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author Miranda, Micael D.
Ramos Silva, Manuela
Maria, Teresa M. R.
Balakrishna, Avula
Sobral, Abilio J. F. N.
author_facet Miranda, Micael D.
Ramos Silva, Manuela
Maria, Teresa M. R.
Balakrishna, Avula
Sobral, Abilio J. F. N.
author_sort Miranda, Micael D.
collection PubMed
description Mol­ecules of the title compound, C(52)H(38)N(4)O(8), 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 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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spelling pubmed-35890372013-03-08 5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate Miranda, Micael D. Ramos Silva, Manuela Maria, Teresa M. R. Balakrishna, Avula Sobral, Abilio J. F. N. Acta Crystallogr Sect E Struct Rep Online Organic Papers Mol­ecules of the title compound, C(52)H(38)N(4)O(8), 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 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. International Union of Crystallography 2012-11-28 /pmc/articles/PMC3589037/ /pubmed/23476273 http://dx.doi.org/10.1107/S1600536812047332 Text en © Miranda et al. 2012 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Miranda, Micael D.
Ramos Silva, Manuela
Maria, Teresa M. R.
Balakrishna, Avula
Sobral, Abilio J. F. N.
5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate
title 5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate
title_full 5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate
title_fullStr 5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate
title_full_unstemmed 5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate
title_short 5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate
title_sort 5,10,15,20-tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3589037/
https://www.ncbi.nlm.nih.gov/pubmed/23476273
http://dx.doi.org/10.1107/S1600536812047332
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