Abstract

The crystal of the 1:1 complex of cyclomaltoheptaose (β-cyclodextrin, βCD) with 4- tert-butylbenzoic acid is triclinic P1 with a = 18.244(3), b = 15.476(3), c = 15.417(2) A ̊ ; α = 102.94(1), β = 113.08(1), γ = 99.69(2)°; V = 3740(1) A ̊ 3 ; and Z = 2. The final R was determined to be 0.0932 for 8111 observed reflections (Mo Kα radiation). Two independent molecules of βCD form a dimer, via hydrogen bonds involving the O-3 n atoms, that encloses two molecules of 4- tert-butylbenzoic acid. The guest molecules penetrate the βCD cavities to different depths. There are 26.8 water molecules, distributed over 30 sites, which form a dense water network surrounding the dimers.

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