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The Pseudo Symmetric Crystal Structure of 1,4-Diazabicyclo[2·2·2]octane-1,4-diium bis(5-hydroxy-2,4-dinitrophenolate)

Seidel, Rüdiger W. ; Goddard, Richard ; Kolev, Tsonko M.

Journal of chemical crystallography, 2024-06, Vol.54 (2), p.125-131 [Periódico revisado por pares]

New York: Springer US

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  • Título:
    The Pseudo Symmetric Crystal Structure of 1,4-Diazabicyclo[2·2·2]octane-1,4-diium bis(5-hydroxy-2,4-dinitrophenolate)
  • Autor: Seidel, Rüdiger W. ; Goddard, Richard ; Kolev, Tsonko M.
  • Assuntos: Chemistry ; Chemistry and Materials Science ; Crystal lattices ; Crystal structure ; Crystallography ; Crystallography and Scattering Methods ; Hydrogen bonds ; Inorganic Chemistry ; Organometallic Chemistry ; Original Paper ; Physical Chemistry ; Symmetry ; Triclinic crystals
  • É parte de: Journal of chemical crystallography, 2024-06, Vol.54 (2), p.125-131
  • Descrição: Reaction of 4,6-dinitroresorcinol ( 1 ) and the nitrogen base 1,4-diazabicyclo[2·2·2]octane ( 2 ) affords the 1:2 salt and proton-transfer compound 1,4-diazabicyclo[2·2·2]octane-1,4-diium bis(5-hydroxy-2,4-dinitrophenolate) ( 3 ). Compound 3 crystallizes in the triclinic crystal system (space group P -1) with a  = 8.3242(5) Å, b  = 11.9915(7) Å, c  = 12.4595(7) Å, α  = 116.282(2)°, β  = 100.576(3)°, γ  = 101.051(2)°, 1042.30(11) Å 3 and Z  = 2. The dication 2 - H 2 2 + forms charge assisted donating bifurcated N + −H⋅⋅⋅O − hydrogen bonds to the phenolate moieties of two monoanions of 1 . The latter exhibit an intramolecular O−H⋅⋅⋅O hydrogen bond between the hydroxy group and the nitro group in ortho position. The crystal structure of 3 features pseudo B -centering of the lattice, which relates the two crystallographically distinct monoanions of 1 by a pseudo translation. The possible B -centring is broken by the ethylene groups of 2 -H 2 2+ , which are related in neighbouring molecules by centres of symmetry. Graphical Abstract The 1:2 proton-transfer compound 1,4-diazabicyclo[2.2.2]octane-1,4-diium bis(5-hydroxy-2,4-dinitrophenolate) features pseudo B -centering of the lattice.
  • Editor: New York: Springer US
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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