Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III)

IUCrData Pub Date : 2024-06-01 DOI:10.1107/S2414314624004966

Jun Yang , Cuijuan Zhang , Jiaxiang Chu , W. T. A. Harrison (Editor)

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Abstract

The porphyrin macrocycle shows a characteristic ruffled-shape distortion. The central Fe^III cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position.

The title compound, [Fe(C₈₄H₅₂N₁₂O₄)Cl], crystallizes in space group C2/c. The central Fe^III cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Intermolecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure.

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氯[5,10,15,20-四(喹啉-7-甲酰胺基)卟吩]铁(III)

标题化合物[Fe(C84H52N12O4)Cl]在空间群 C2/c 中结晶。中心的 FeIII 阳离子（位点对称性 2）以五重方式配位，卟啉核心的四个吡咯 N 原子位于基底位点，一个 Cl 原子（位点对称性 2）位于顶端位置，形成了一个略微扭曲的方阵环境。卟啉大环呈现出特有的褶皱形畸变，铁原子偏离卟啉平面 0.42 Å，Fe-N 平均距离为 2.054 (4) Å；Fe-Cl 键长度为 2.2042 (7) Å。晶体结构中存在分子间 C-H...N 和 C-H...O 氢键。

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