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• W4307715260 abstract "The unit cell of the title compound, [Fe II (C 17 H 12 BrN 6 O) 2 ]·2MeOH, consists of a charge-neutral complex molecule and two independent molecules of methanol. In the complex molecule, the two tridentate ligand molecules 2-[5-(3-bromo-4-methoxyphenyl)-4 H -1,2,4-triazol-3-yl]-6-(1 H -pyrazol-1-yl)pyridine coordinate to the Fe II ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere around the central ion. In the crystal, neighbouring asymmetric molecules are linked through weak C—H(pz)...π(ph) interactions into chains, which are then linked into layers by weak C–H...N/C interactions. Finally, the layers stack into a three-dimensional network linked by weak interlayer C—H...π interactions between the methoxy groups and the phenyl rings. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 34.2%, H...C/C...H 25.2%, H...Br/Br...H 13.2%, H...N/N...H 12.2% and H...O/O...H 4.0%. The average Fe—N bond distance is 1.949 Å, indicating the low-spin state of the Fe II ion. Energy framework analysis at the HF/3–21 G theory level was performed to quantify the interaction energies in the crystal structure." @default.
• W4307715260 created "2022-11-05" @default.
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• W4307715260 date "2022-10-28" @default.
• W4307715260 modified "2023-09-30" @default.
• W4307715260 title "Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate" @default.
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• W4307715260 doi "https://doi.org/10.1107/s2056989022010179" @default.
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