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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" (2017) Acta Crystallographica Section C: Structural Chemistry. 73(9):667-673
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Abstract:

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.

Registro:

Documento: Artículo
Título:Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
Autor:Raffo, P.A.; Suárez, S.; Fantoni, A.C.; Baggio, R.; Cukiernik, F.D.
Filiación:Departamento de Química Inorgánica Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina
Instituto de Química Física de Los Materiales, Medio Ambiente y Energía, INQUIMAE, Universidad de Buenos Aires, Argentina
Gerencia de Investigación y Aplicaciones, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica, Buenos Aires, Argentina
Instituto de Física de la Plata, Departamento de Física, Facultad de Ciencias Exactas, Pcia de Buenos Aires, Argentina
Palabras clave: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
Año:2017
Volumen:73
Número:9
Página de inicio:667
Página de fin:673
DOI: http://dx.doi.org/10.1107/S2053229617011007
Título revista:Acta Crystallographica Section C: Structural Chemistry
Título revista abreviado:Acta crystallogr., C Struct. Chem.
ISSN:20532296
CODEN:ACSCG
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v73_n9_p667_Raffo

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Citas:

---------- APA ----------
Raffo, P.A., Suárez, S., Fantoni, A.C., Baggio, R. & Cukiernik, F.D. (2017) . Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene. Acta Crystallographica Section C: Structural Chemistry, 73(9), 667-673.
http://dx.doi.org/10.1107/S2053229617011007
---------- CHICAGO ----------
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" . Acta Crystallographica Section C: Structural Chemistry 73, no. 9 (2017) : 667-673.
http://dx.doi.org/10.1107/S2053229617011007
---------- MLA ----------
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" . Acta Crystallographica Section C: Structural Chemistry, vol. 73, no. 9, 2017, pp. 667-673.
http://dx.doi.org/10.1107/S2053229617011007
---------- VANCOUVER ----------
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. Acta crystallogr., C Struct. Chem. 2017;73(9):667-673.
http://dx.doi.org/10.1107/S2053229617011007