Versatility in inclusion hosts. Unusual conformation in the crystal structure of the p-t-butylcalix[8]arene

Pyridine (1:8) clathrate

M. Czugler, Sándor Tisza, G. Speier

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Crystal structure analysis proves that the p-t-butylcalix[8]arene host sits around a symmetry center in the PI crystal lattice. The triclinic cell parameters and calculated volume are:a = 10.034(2), b = 17.434(2), c = 18.321(2) Å, α = 113.86(1)°, β = 93.08(1)°, γ = 92.62(1)°, V = 2919(2) Å3. For Z = 1 and F.W. = 1834.6 the calculated density is 1.04 g/cm3. It is shown that the host macrocycle is in an open chairlike conformation and virtually leaves no cavity to be occupied by the guest molecule. Consequently the pyridine guest molecules are enclathrated through steric barriers into the crystal lattice, having only one of the guests in the asymmetric unit bound to the host. The open conformation of the host is facilitated by a break in the ring of O-O hydrogen bonds on the rim of the would-be calix. This structure also conveys essential information on the possible solution conformations of the host in pyridine.

Original languageEnglish
Pages (from-to)323-331
Number of pages9
JournalJournal of Inclusion Phenomena and Molecular Recognition in Chemistry
Volume11
Issue number4
DOIs
Publication statusPublished - Dec 1991

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pyridines
clathrates
versatility
crystal structure
crystal lattices
crystals
Conformations
Crystal structure
inclusions
Crystal lattices
rims
leaves
hydrogen
molecules
Hydrogen
Molecules
Crystal symmetry
hydrogen bonds
cavities
rings

Keywords

  • Calix[8]arene
  • centrosymmetric
  • chairlike macrocycle shape
  • disorder

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)

Cite this

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title = "Versatility in inclusion hosts. Unusual conformation in the crystal structure of the p-t-butylcalix[8]arene: Pyridine (1:8) clathrate",
abstract = "Crystal structure analysis proves that the p-t-butylcalix[8]arene host sits around a symmetry center in the PI crystal lattice. The triclinic cell parameters and calculated volume are:a = 10.034(2), b = 17.434(2), c = 18.321(2) {\AA}, α = 113.86(1)°, β = 93.08(1)°, γ = 92.62(1)°, V = 2919(2) {\AA}3. For Z = 1 and F.W. = 1834.6 the calculated density is 1.04 g/cm3. It is shown that the host macrocycle is in an open chairlike conformation and virtually leaves no cavity to be occupied by the guest molecule. Consequently the pyridine guest molecules are enclathrated through steric barriers into the crystal lattice, having only one of the guests in the asymmetric unit bound to the host. The open conformation of the host is facilitated by a break in the ring of O-O hydrogen bonds on the rim of the would-be calix. This structure also conveys essential information on the possible solution conformations of the host in pyridine.",
keywords = "Calix[8]arene, centrosymmetric, chairlike macrocycle shape, disorder",
author = "M. Czugler and S{\'a}ndor Tisza and G. Speier",
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T1 - Versatility in inclusion hosts. Unusual conformation in the crystal structure of the p-t-butylcalix[8]arene

T2 - Pyridine (1:8) clathrate

AU - Czugler, M.

AU - Tisza, Sándor

AU - Speier, G.

PY - 1991/12

Y1 - 1991/12

N2 - Crystal structure analysis proves that the p-t-butylcalix[8]arene host sits around a symmetry center in the PI crystal lattice. The triclinic cell parameters and calculated volume are:a = 10.034(2), b = 17.434(2), c = 18.321(2) Å, α = 113.86(1)°, β = 93.08(1)°, γ = 92.62(1)°, V = 2919(2) Å3. For Z = 1 and F.W. = 1834.6 the calculated density is 1.04 g/cm3. It is shown that the host macrocycle is in an open chairlike conformation and virtually leaves no cavity to be occupied by the guest molecule. Consequently the pyridine guest molecules are enclathrated through steric barriers into the crystal lattice, having only one of the guests in the asymmetric unit bound to the host. The open conformation of the host is facilitated by a break in the ring of O-O hydrogen bonds on the rim of the would-be calix. This structure also conveys essential information on the possible solution conformations of the host in pyridine.

AB - Crystal structure analysis proves that the p-t-butylcalix[8]arene host sits around a symmetry center in the PI crystal lattice. The triclinic cell parameters and calculated volume are:a = 10.034(2), b = 17.434(2), c = 18.321(2) Å, α = 113.86(1)°, β = 93.08(1)°, γ = 92.62(1)°, V = 2919(2) Å3. For Z = 1 and F.W. = 1834.6 the calculated density is 1.04 g/cm3. It is shown that the host macrocycle is in an open chairlike conformation and virtually leaves no cavity to be occupied by the guest molecule. Consequently the pyridine guest molecules are enclathrated through steric barriers into the crystal lattice, having only one of the guests in the asymmetric unit bound to the host. The open conformation of the host is facilitated by a break in the ring of O-O hydrogen bonds on the rim of the would-be calix. This structure also conveys essential information on the possible solution conformations of the host in pyridine.

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KW - disorder

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