Key indicators: single-crystal X-ray study; T = 180 K; mean (C-C) = 0.004 Å; some non-H atoms missing; R factor = 0.060; wR factor = 0.180; data-to-parameter ratio = 17.0.In the title complex, [Fe(C 64
ExperimentalCrystal data [Fe(C 64
As part of a systematic investigation for a number of FeII porphyrin complexes used as biomimetic models for cytochrome P450, crystals of the title compound, [K(C18H36N2O6)][FeII(C64H64N8O4)(HS)], were prepared. The compound exhibits a non-planar conformation with major ruffling and saddling distortions. The average equatorial iron–pyrrole N atom [Fe—Np = 2.102 (2) Å] bond length and the distance between the FeII atom and the 24-atom core of the porphyrin ring (Fe—PC= 0.558 Å) are typical for high-spin iron(II) pentacoordinate porphyrinates. One of the tert-butyl groups in the structure is disordered over two sets with occupancies of 0.84 and 0.16.
The reaction of the iron(III) aqua triflato picket fence porphyrin starting material with NaOCN and K 2 C 2 O 4 salts, solubilized by the crown ether 18-C-6 in organic solvents, yields respectively the iron(III) porphyrin species [Fe III (TpivPP)(NCO)] and [Fe III (TpivPP)(ox)] -. These compounds have been characterized by UV-vis, IR, and 1 H NMR spectroscopies. Proton NMR data for the isolated products are in accordance with high-spin (S = 5/2) ferric porphyrin derivatives. The X-ray molecular structure of the (cyanato-N)(α,α,α,α-tertakis(o-pivalamidophenyl)-porphinato)iron(III), has been determined. This structure, which is the first one reported of an ironcyanato species, confirms the spin-state of the cyanato derivative. The iron atom is pentacoordinated by the four nitrogen atoms of the pyrrole rings and the nitrogen atom of the NCO -group. It lies at 0.540(1) Å out of the porphinato plane and 0.486(1) Å out of the four nitrogen plane of the porphyrin ring. The Fe __ N(NCO) bond length is 1.970(2) Å and the Fe-N-C(NCO) bond angle is 169.9(3)°.
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