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J. Schatz, F. Schildbach, A. Lentz, S. Rastätter, T. Debaerdemaeker

A CH/πinteraction at a highly solvated macrocycle in the solid state — the p-tert-butylcalix[8]arene–chloroform 1:8 clathrate

The crystal structure of the p-tert-butylcalix[8]arene–chloroform 1:8 clathrate (C₈₈H₁₁₂O₈ · 8 CHCl₃: P¯1, a = 13.886(2) Å, b = 21.891(4) Å, c = 21.930(4) Å, α = 64.00(2)°, β = 78.97(2)°, γ = 88.75(2)°, Z = 2) features a strong CH/π interaction of one chloroform molecule with the π system of one phenol ring of the calix[8]arene moiety; the seven other chloroform molecules occupy interstitial places in the crystal lattice of a highly solvated macrocyclic system (c = 0.566 mol dm^–3). A thermogravimetric analysis also shows that one solvent molecule is bound more tightly than the others. The observed binding motif is presumably based on a subtle interplay between favourable interactions (CH/π and to some extent Cl/π) and induced fit between host and guest.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 216, 03/2001
Pages: 182

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