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Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate
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)-4H-1,2,4-triazol-3-yl]-6-(1H-pyrazol-...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9638973/ https://www.ncbi.nlm.nih.gov/pubmed/36380908 http://dx.doi.org/10.1107/S2056989022010179 |
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author | Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym |
author_facet | Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym |
author_sort | Znovjyak, Kateryna |
collection | PubMed |
description | 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)-4H-1,2,4-triazol-3-yl]-6-(1H-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. |
format | Online Article Text |
id | pubmed-9638973 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-96389732022-11-14 Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym Acta Crystallogr E Crystallogr Commun Research Communications 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)-4H-1,2,4-triazol-3-yl]-6-(1H-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. International Union of Crystallography 2022-10-28 /pmc/articles/PMC9638973/ /pubmed/36380908 http://dx.doi.org/10.1107/S2056989022010179 Text en © Znovjyak et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Znovjyak, Kateryna Fritsky, Igor O. Sliva, Tatiana Y. Amirkhanov, Vladimir M. Malinkin, Sergey O. Shova, Sergiu Seredyuk, Maksym Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate |
title | Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate |
title_full | Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate |
title_fullStr | Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate |
title_full_unstemmed | Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate |
title_short | Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate |
title_sort | crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1h-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(ii) methanol disolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9638973/ https://www.ncbi.nlm.nih.gov/pubmed/36380908 http://dx.doi.org/10.1107/S2056989022010179 |
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