Crystal and Molecular Structure of the Free Base Porphyrin, Mesoporphyrin IX Dimethyl Ester

Robert G. Little, James A Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

The structure of the free base porphyrin, mesoporphyrin IX dimethyl ester, has been determined from three-dimensional X-ray diffraction data. The porphyrin crystallizes with two molecules per unit cell in the triclinic space group Ci 1- [formula ommited] with a = 23.458 (8) Å, b = 11.378 (4) Å, c = 5.971 (2) Å, α = 93.25 (2)°, β = 94.23 (2)°, and γ = 93.82 (2)°. The structure has been refined anisotropically to a final unweighted R index (on F2) of 0.072 based on 5107 measured intensities. The R index (on F) for the 3336 reflections having Fo 2> 3σ(Fo 2) is 0.049. Bond lengths and bond angles within the porphyrin core have been determined to estimated standard deviations of ±0.003 Å and ±0.2°, respectively. These bond lengths and angles closely resemble those in the porphyrin core of octaethylporphyrin. We conclude that the asymmetric pattern of substitution of mesoporphyrin IX dimethyl ester affects the bond lengths and bond angles within the porphyrin core to less than can be detected by this structure determination.

Original languageEnglish (US)
Pages (from-to)5363-5369
Number of pages7
JournalJournal of the American Chemical Society
Volume97
Issue number19
DOIs
StatePublished - Sep 1 1975

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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