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  • 1
    ISSN: 1573-1111
    Keywords: Inclusion compounds ; crystal structurep-tert-butylcalix[7]arene ; complex ; clathrate ; pyridine ; conformation ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The structure of thep-tert-butylcalix[7]arene 1:3 pyridine complex/clathrate (C77H98O7 · 3 C5H5N) has been determined by X-ray crystallography. The crystal data are as follows: monoclinic, space groupP21/c,a = 37.790(4),b = 9.423(2),c = 29.075(4)Å;β = 112.74(2)°;V = 8285(3)Å3;Z = 4;D calc = 1.10 g·cm−3. The hostp-tert-butylcalix[7]arene links one pyridine molecule through a hydrogen bond between one of the seven hydroxy groups and the nitrogen of the pyridine. Two other guest molecules have been found in the crystal lattice, so the title compound may be defined as a complex/clathrate hybrid. The unambiguous conformation of the macrocycle is described by an alternative method, which avoids the use of dihedral angles (and the ambiguities in their values).
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 7 (1989), S. 431-436 
    ISSN: 1573-1111
    Keywords: Zeolite X ; water inclusion ; energetical calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A model for water distribution in the supercage of Gd-exchanged zeolite X previously proposed on the basis of structural data is investigated by an energetical calculation. A description of the potential energy acting on the water molecules, which takes into account van der Waals, Coulomb and hydrogen bond contributions, is proposed. The results confirm that the first inclusion shell of water molecules is completely defined by the sites found in the structural analysis. Partial occupany of these sites is discussed in order to simulate real distributions of water in the supercage.
    Type of Medium: Electronic Resource
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