Molecular Crystals and Liquid Crystals, Vol.702, No.1, 64-75, 2020
Similar hydrogen-bonded ribbons in three 4,4'-sulfonyldibenzoic anion/boric acid and tetrabutylammonium inclusion compounds
Three novel inclusion compounds of 4,4'-sulfonyldibenzoic anion, boric acid and tetrabutylammonium, 2[(C4H9)(4)N](+)center dot[C14O6H8S](2-)center dot 3.5[B(OH)(3)]center dot 1.5H(2)O (1), 2[(C4H9)(4)N](+)center dot[C14O6H8S](2-)center dot 2[B(OH)(3)]center dot 7H(2)O (2) and 1.5[(C4H9)(4)N](+)center dot 0.5[C14O6H9S](2-)center dot 0.5[C14O6H9S](-)center dot 2[B(OH)(3)] (3), were prepared and characterized by single crystal X-ray diffraction, IR spectroscopy and thermogravimetric analyses (TGA). Compound1: triclinic system,P( over bar )1,a = 9.371(3) angstrom,b = 17.624(5) angstrom,c = 18.678(6) angstrom,alpha = 92.471(3)degrees,beta = 101.837(4)degrees,gamma = 91.331(4)degrees,V = 3014.9(15) angstrom(3),Z = 2,R-1= 0.0902; compound2: orthorhombic,Pca2(1),a = 19.8104 angstrom,b = 9.2340 angstrom,c = 34.9875 angstrom,V = 6400.2(18) angstrom(3),Z = 4,R-1= 0.0728; compound3: triclinic,P( over bar )1,a = 10.0088(1) angstrom,b = 13.2179(1) angstrom,c = 18.945(2) angstrom,alpha = 70.6850(1)degrees,beta = 86.9100(1)degrees,gamma = 71.3400(1)degrees,V = 2237.2(4) angstrom(3),Z = 2,R-1= 0.0628. The results show that the host 4, 4'-sulfonyldibenzoic anion can combine with boric acid to form the similar hydrogen-bonded ribbons through O-H horizontal ellipsis O interactions in these three compounds. However, with the existence of the same guest template of tetrabutylammonium, the similar ribbons finally generate two sandwich-like layer frameworks of1and2, and one 3D network containing cavities of3. Clearly, the participation of water molecules should be mainly responsible for the distinct difference between the layer structure and the 3D network.
Keywords:4;4'-Sulfonyldibenzoic acid;boric acid;crystal structure prediction;hydrogen bond;water molecule