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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Publicado:	2017
Materias:	additive-induced polymorphism atoms in molecules (AIM) cohesion energy crystal structure halogen bonding melting point noncovalent interactions Adhesion Crystal atomic structure Enthalpy Iodine Ions Melting point Molecules Crystal structure Atoms in Molecules Cohesion energy Comparative analysis Halogen bonding Non-covalent interaction Relative stabilities Structural observations Three-dimensional structure Melting enthalpy
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v73_n9_p667_Raffo http://hdl.handle.net/20.500.12110/paper_20532296_v73_n9_p667_Raffo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_20532296_v73_n9_p667_Raffo
record_format	dspace
spelling	paper:paper_20532296_v73_n9_p667_Raffo2023-06-08T16:34:03Z Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene additive-induced polymorphism atoms in molecules (AIM) cohesion energy crystal structure halogen bonding melting point noncovalent interactions Adhesion Crystal atomic structure Enthalpy Iodine Ions Melting point Molecules Crystal structure Atoms in Molecules Cohesion energy Comparative analysis Halogen bonding Non-covalent interaction Relative stabilities Structural observations Three-dimensional structure Melting enthalpy Crystal structure Iodine 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. © International Union of Crystallography, 2017. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v73_n9_p667_Raffo http://hdl.handle.net/20.500.12110/paper_20532296_v73_n9_p667_Raffo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	additive-induced polymorphism atoms in molecules (AIM) cohesion energy crystal structure halogen bonding melting point noncovalent interactions Adhesion Crystal atomic structure Enthalpy Iodine Ions Melting point Molecules Crystal structure Atoms in Molecules Cohesion energy Comparative analysis Halogen bonding Non-covalent interaction Relative stabilities Structural observations Three-dimensional structure Melting enthalpy Crystal structure Iodine
spellingShingle	additive-induced polymorphism atoms in molecules (AIM) cohesion energy crystal structure halogen bonding melting point noncovalent interactions Adhesion Crystal atomic structure Enthalpy Iodine Ions Melting point Molecules Crystal structure Atoms in Molecules Cohesion energy Comparative analysis Halogen bonding Non-covalent interaction Relative stabilities Structural observations Three-dimensional structure Melting enthalpy Crystal structure Iodine Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
topic_facet	additive-induced polymorphism atoms in molecules (AIM) cohesion energy crystal structure halogen bonding melting point noncovalent interactions Adhesion Crystal atomic structure Enthalpy Iodine Ions Melting point Molecules Crystal structure Atoms in Molecules Cohesion energy Comparative analysis Halogen bonding Non-covalent interaction Relative stabilities Structural observations Three-dimensional structure Melting enthalpy Crystal structure Iodine
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. © International Union of Crystallography, 2017.
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	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v73_n9_p667_Raffo http://hdl.handle.net/20.500.12110/paper_20532296_v73_n9_p667_Raffo
_version_	1768543920022618112

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

Ejemplares similares