Abstract
Mono- and tetra-deprotonated 2-methylresorcinarene anions ( and ) as their trans-1,4-diammoniumcyclohexane inclusion complexes are reported. The mono-anion forms a fully closed dimeric capsule [·H2O·MeOH]2(2-) with a cavity volume of 165 Å(3) and as the guest with an extremely high packing coefficient, PC = 84.2%, while the tetra-anion forms a close-packed structure with two structurally isomeric tetra-anions and with a 50 : 50 ratio in the crystal lattice.
Highlights
Mono- and tetra-deprotonated 2-methylresorcinarene anions (1 and 2) as their trans-1,4-diammoniumcyclohexane (TDAC)2+ inclusion complexes are reported
Contrary to the mono-anion, the tetra-anion 2 is an open inclusion complex, with overall composition of 2(2)Á3(TDAC)2+Á 2TDAC+Á15(MeOH)Á0.5(H2O), the eight negative charges being counterbalanced with two endo-cavity (TDAC)2+, one exo-cavity (TDAC)2+ and two exo-cavity (TDAC)+ cations
The deprotonation of the hydroxyl groups in 2-MeC2 can, from very high quality single crystal X-ray diffraction data, be observed from the residual electron density map [in the case of 1, all H-atoms are clearly visible and this unambiguously confirms that one of the hydroxyl groups does not have a H-atom in it, namely O6]. Another way, which is more reliable with lower quality data, is the fact that a normal OH group both accepts and donates H-bonds, while a deprotonated, Fig. 2 Dimeric capsule, (TDAC)2+@[1ÁH2OÁMeOH]2 shown in (a) as ball and stick with the calculated cavity in transparent grey colour and the guest (TDAC)2+ as CPK to illustrate the very tight encapsulation and (b) as the CPK model
Summary
Mono- and tetra-deprotonated 2-methylresorcinarene anions (1 and 2) as their trans-1,4-diammoniumcyclohexane (TDAC)2+ inclusion complexes are reported.
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