1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)

The single-crystal structure of the title compound, C(4)H(10)N(2)·2C(6)F(3)I(3), features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitro­gen atom. The iodine–nitro­gen distance is 2.820 (3) Å, corresponding to 80% of the sum of thei...

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Detalles Bibliográficos
Autores principales: Hajjar, Christelle, Ovens, Jeffrey S., Bryce, David L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462296/
https://www.ncbi.nlm.nih.gov/pubmed/36340986
http://dx.doi.org/10.1107/S2414314621010440
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author Hajjar, Christelle
Ovens, Jeffrey S.
Bryce, David L.
author_facet Hajjar, Christelle
Ovens, Jeffrey S.
Bryce, David L.
author_sort Hajjar, Christelle
collection PubMed
description The single-crystal structure of the title compound, C(4)H(10)N(2)·2C(6)F(3)I(3), features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitro­gen atom. The iodine–nitro­gen distance is 2.820 (3) Å, corresponding to 80% of the sum of their van der Waals radii. The C—I⋯N halogen bond angle is 178.0 (1)°, consistent with the linear inter­action of nitro­gen via a σ-hole opposite the carbon–iodine covalent bond. The other two iodine atoms do not engage in halogen bonding. Some weak C—H⋯F and —H⋯I interactions are also observed. The complete piperazine molecule is generated by symmetry. [Image: see text]
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spelling pubmed-94622962022-11-04 1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1) Hajjar, Christelle Ovens, Jeffrey S. Bryce, David L. IUCrdata Data Reports The single-crystal structure of the title compound, C(4)H(10)N(2)·2C(6)F(3)I(3), features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitro­gen atom. The iodine–nitro­gen distance is 2.820 (3) Å, corresponding to 80% of the sum of their van der Waals radii. The C—I⋯N halogen bond angle is 178.0 (1)°, consistent with the linear inter­action of nitro­gen via a σ-hole opposite the carbon–iodine covalent bond. The other two iodine atoms do not engage in halogen bonding. Some weak C—H⋯F and —H⋯I interactions are also observed. The complete piperazine molecule is generated by symmetry. [Image: see text] International Union of Crystallography 2021-10-13 /pmc/articles/PMC9462296/ /pubmed/36340986 http://dx.doi.org/10.1107/S2414314621010440 Text en © Hajjar et al. 2021 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 Data Reports
Hajjar, Christelle
Ovens, Jeffrey S.
Bryce, David L.
1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)
title 1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)
title_full 1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)
title_fullStr 1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)
title_full_unstemmed 1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)
title_short 1,3,5-Tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)
title_sort 1,3,5-tri­fluoro-2,4,6-tri­iodo­benzene–piperazine (2/1)
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462296/
https://www.ncbi.nlm.nih.gov/pubmed/36340986
http://dx.doi.org/10.1107/S2414314621010440
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