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Crystal structure of the inclusion complex 25-benzo-ylmeth-oxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihy-droxy-2,8,14,20-tetra-thia-calix[4]arene-tetra-ethyl-ammonium chloride (1/1).

Akkurt M, Jasinski JP, Mohamed SK, Omran OA, Albayati MR - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: There are no significant differences between the two independent molecules.The guest species do not sit within the calixarene 'buckets'.The structure contains a solvent-accessible void of 76 (3) Å(3), but no solvent mol-ecule could reasonably be located.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.

ABSTRACT
The asymmetric unit of the title compound, C48H54O5S4·N(C2H5)4 (+)·Cl(-), contains two tetra-tert-butyl-[(benzo-yl)meth-oxy]-trihy-droxy-tetra-thia-calix[4]arene mol-ecules, two tetra-ethyl-ammonium cations and two chloride anions. The two calixarene molecules in the asymmetric unit each display a cone conformation. There are no significant differences between the two independent molecules. The guest species do not sit within the calixarene 'buckets'. In the crystal, extensive O-H⋯O, O-H⋯S and O-H⋯Cl hydrogen bonds and weak C-H⋯O, C-H⋯S and C-H⋯Cl inter-actions link the thia-calixarene mol-ecules, tetra-ethyl-ammonium cations and chloride anions, forming a three-dimensional network encompassing channels running parallel to the a-axis direction. The structure contains a solvent-accessible void of 76 (3) Å(3), but no solvent mol-ecule could reasonably be located. The crystal studied was an inversion twin with a 0.57 (8):0.43 (8) domain ratio.

No MeSH data available.


View of two molecules (A and B) with two solvent molecules in the asymmetric unit with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 30% probability level. All H atoms are omitted for clarity.
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Fap3: View of two molecules (A and B) with two solvent molecules in the asymmetric unit with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 30% probability level. All H atoms are omitted for clarity.


Crystal structure of the inclusion complex 25-benzo-ylmeth-oxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihy-droxy-2,8,14,20-tetra-thia-calix[4]arene-tetra-ethyl-ammonium chloride (1/1).

Akkurt M, Jasinski JP, Mohamed SK, Omran OA, Albayati MR - Acta Crystallogr E Crystallogr Commun (2015)

View of two molecules (A and B) with two solvent molecules in the asymmetric unit with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 30% probability level. All H atoms are omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4645050&req=5

Fap3: View of two molecules (A and B) with two solvent molecules in the asymmetric unit with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 30% probability level. All H atoms are omitted for clarity.
Bottom Line: There are no significant differences between the two independent molecules.The guest species do not sit within the calixarene 'buckets'.The structure contains a solvent-accessible void of 76 (3) Å(3), but no solvent mol-ecule could reasonably be located.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.

ABSTRACT
The asymmetric unit of the title compound, C48H54O5S4·N(C2H5)4 (+)·Cl(-), contains two tetra-tert-butyl-[(benzo-yl)meth-oxy]-trihy-droxy-tetra-thia-calix[4]arene mol-ecules, two tetra-ethyl-ammonium cations and two chloride anions. The two calixarene molecules in the asymmetric unit each display a cone conformation. There are no significant differences between the two independent molecules. The guest species do not sit within the calixarene 'buckets'. In the crystal, extensive O-H⋯O, O-H⋯S and O-H⋯Cl hydrogen bonds and weak C-H⋯O, C-H⋯S and C-H⋯Cl inter-actions link the thia-calixarene mol-ecules, tetra-ethyl-ammonium cations and chloride anions, forming a three-dimensional network encompassing channels running parallel to the a-axis direction. The structure contains a solvent-accessible void of 76 (3) Å(3), but no solvent mol-ecule could reasonably be located. The crystal studied was an inversion twin with a 0.57 (8):0.43 (8) domain ratio.

No MeSH data available.