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Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone

Crystals of the liquid compound 2,2,2-tri­fluoro­aceto­phenone (TFAP, C(8)H(5)F(3)O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C—H⋯F, C—H⋯O, F⋯F and F⋯O...

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Detalles Bibliográficos
Autores principales: Dey, Dhananjay, Sirohiwal, Abhishek, Chopra, Deepak
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947471/
https://www.ncbi.nlm.nih.gov/pubmed/29850076
http://dx.doi.org/10.1107/S2056989017016590
Descripción
Sumario:Crystals of the liquid compound 2,2,2-tri­fluoro­aceto­phenone (TFAP, C(8)H(5)F(3)O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C—H⋯F, C—H⋯O, F⋯F and F⋯O supra­molecular contacts. The overall mol­ecular arrangement shows the formation of mol­ecular sheets parallel to the bc plane, which are in turn stacked along the a-axis direction. The weak inter­actions have been studied thoroughly, performing both a Hirshfeld surface analysis and theoretical calculations, to obtain the inter­molecular inter­action energies. A structural comparison of this compound with the previously reported substituted analogs was also carried out, showing a qualitative difference in terms of packing behaviour.