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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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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 |
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. |
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