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, P.A., Suárez, S., Fantoni, A.C., Baggio, R., Cukiernik, F.D.
Formato: JOUR
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: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
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spelling todo:paper_20532296_v73_n9_p667_Raffo2023-10-03T16:39:02Z Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene Raffo, P.A. Suárez, S. Fantoni, A.C. Baggio, R. Cukiernik, F.D. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Raffo, P.A.
Suárez, S.
Fantoni, A.C.
Baggio, R.
Cukiernik, F.D.
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.
format JOUR
author Raffo, P.A.
Suárez, S.
Fantoni, A.C.
Baggio, R.
Cukiernik, F.D.
author_facet Raffo, P.A.
Suárez, S.
Fantoni, A.C.
Baggio, R.
Cukiernik, F.D.
author_sort Raffo, P.A.
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
url http://hdl.handle.net/20.500.12110/paper_20532296_v73_n9_p667_Raffo
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AT suarezs polymorphismofawidelyusedbuildingblockforhalogenbondedassemblies135trifluoro246triiodobenzene
AT fantoniac polymorphismofawidelyusedbuildingblockforhalogenbondedassemblies135trifluoro246triiodobenzene
AT baggior polymorphismofawidelyusedbuildingblockforhalogenbondedassemblies135trifluoro246triiodobenzene
AT cukiernikfd polymorphismofawidelyusedbuildingblockforhalogenbondedassemblies135trifluoro246triiodobenzene
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