Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene

After reporting the structure of a new polymorph of 1,3,5-Trifluoro-2,4,6-Triiodobenzene (denoted BzF3I3), C6F3I3, (I), which crystallized in the space group P21/c, we perform a comparative analysis with the already reported P21/n polymorph, (II) [Reddy et al. (2006). Chem. Eur. J.12, 2222-2234]. In...

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Autores principales:	Raffo, Pablo Alejandro, Suarez, Sebastián, Fantoni, Adolfo Carlos, Baggio, Ricardo Fortunato, Cukiernik, Fabio Daniel
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2017
Materias:	Física Additive-induced polymorphism Atoms in molecules (AIM) Cohesion energy Crystal structure Halogen bonding Melting point Noncovalent interactions
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/100539 https://ri.conicet.gov.ar/11336/65017
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

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institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Física Additive-induced polymorphism Atoms in molecules (AIM) Cohesion energy Crystal structure Halogen bonding Melting point Noncovalent interactions
spellingShingle	Física Additive-induced polymorphism Atoms in molecules (AIM) Cohesion energy Crystal structure Halogen bonding Melting point Noncovalent interactions Raffo, Pablo Alejandro Suarez, Sebastián Fantoni, Adolfo Carlos Baggio, Ricardo Fortunato Cukiernik, Fabio Daniel Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
topic_facet	Física Additive-induced polymorphism Atoms in molecules (AIM) Cohesion energy Crystal structure Halogen bonding Melting point Noncovalent interactions
description	After reporting the structure of a new polymorph of 1,3,5-Trifluoro-2,4,6-Triiodobenzene (denoted BzF3I3), C6F3I3, (I), which crystallized in the space group P21/c, we perform a comparative analysis with the already reported P21/n polymorph, (II) [Reddy et al. (2006). Chem. Eur. J.12, 2222-2234]. In polymorph (II), type-II I..I halogen bonds and I..π interactions connect molecules in such a way that a three-dimensional structure is formed; however, the way in which molecules are connected in polymorph (I), through type-II I..I halogen bonds and π-π interactions, gives rise to an exfoldable lamellar structure, which looks less tightly bound than that of (II). In agreement with this structural observation, both the melting point and the melting enthalpy of (I) are lower than those of (II).A new polymorph of 1,3,5-Trifluoro-2,4,6-Triiodobenzene is reported. On the basis of the experimental melting points and enthalpies, and also the calculated cohesion energies, the relative stabilities of both polymorphs have been established and analyzed in terms of the crystal structures and the noncovalent interactions present.
format	Articulo Articulo
author	Raffo, Pablo Alejandro Suarez, Sebastián Fantoni, Adolfo Carlos Baggio, Ricardo Fortunato Cukiernik, Fabio Daniel
author_facet	Raffo, Pablo Alejandro Suarez, Sebastián Fantoni, Adolfo Carlos Baggio, Ricardo Fortunato Cukiernik, Fabio Daniel
author_sort	Raffo, Pablo Alejandro
title	Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
title_short	Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
title_full	Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
title_fullStr	Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
title_full_unstemmed	Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
title_sort	polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-trifluoro-2,4,6-triiodobenzene
publishDate	2017
url	http://sedici.unlp.edu.ar/handle/10915/100539 https://ri.conicet.gov.ar/11336/65017
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bdutipo_str	Repositorios
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Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene

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