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Abstract
In the complex cation of title compound, [Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5Cl, the ironIII atom is coordinated in a distorted octahedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethylimidazole ligands in the axial sites. A disordered perchlorate anion and one and a half chlorobenzene solvent molecules are also present. The cationic complex exhibits a highly ruffled porphyrin core. The average Fe—Np (Np is a porphyrin N atom) bond length is 1.988 (5), and the axial Fe—NIm (NIm is an imidazole N atom) bond lengths are 1.962 (3) and 1.976 (3) Å. The two 1-ethylimidazole ligands are inclined to each other by a dihedral angle of 68.62 (16)°. The dihedral angles between the 1-ethylimidazole planes and the planes of the closest Fe—Np vector are 28.52 (18) and 43.57 (13)°. Intermolecular C—H...Cl interactions are observed.
Highlights
In the complex cation of title compound, [Fe(C56H52N4)(C5H8N2)2]ClO4Á1.5C6H5Cl, the ironIII atom is coordinated in a distorted octahedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethylimidazole ligands in the axial sites
One and a half chlorobenzene solvent molecules are present per complex molecule in the crystal structure
The average Fe—Np (Np is a porphyrin nitrogen atom) bond length is 1.988 (5), almost equivalent to 1.99 (2) Ain [Fe(TMP)(1-MeIm)2]ClO4 (A) and 1.987 (1) Ain [Fe(TMP)(1-MeIm)2]ClO4 (B) (Safo et al, 1991), all of which are in the narrow range of 1.937 (12)-2.041 (9) A (Hu et al, 2006)
Summary
Porphyrin-based model systems of the heme active site have been used in an attempt to understand structure–function relationships in myoglobin (Mb) or hemoglobin (Hb) (Jameson & Ibers, 1983). The average Fe—Np (Np is a porphyrin nitrogen atom) bond length is 1.988 (5), almost equivalent to 1.99 (2) Ain [Fe(TMP)(1-MeIm)2]ClO4 (A) and 1.987 (1) Ain [Fe(TMP)(1-MeIm)2]ClO4 (B) (Safo et al, 1991), all of which are in the narrow range of 1.937 (12)-2.041 (9) A (Hu et al, 2006). The axial Fe—NIm (NIm is an imidazole nitrogen atom) bond lengths are 1.962 (3) and 1.976 (3) A , in accordance with the narrow range of 1.957 (6)-2.032 (5) Atypical for low-spin iron(III) bis-imidazole ligated porphyrinates (Wang et al, 2018). A C—HÁ Á ÁCl hydrogen bond between a pyrrol C—H group and the Cl atom of one of the solvent molecules is observed in the crystal structure of the title compound (Table 1, Fig. 3).
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