ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
The anisotropic thermal parameters of the atoms in crystalline hexamethylenetetramine (HMT), which were determined from the neutron-diffraction study of Duckworth, Willis & Pawley [Acta Cryst. (1970). A26, 263-271], are shown to be in close agreement with those calculated independently from lattice-dynamical and spectroscopic data. Although HMT is probably the only molecular crystal for which there is sufficient information for such a comparison to be made, this result may give comfort to those crystallographers who wonder whether their thermal parameters really mean anything. Tests are also made of various procedures for modifying the rigid-body model of thermal motion (as applied to the structure refinement of HMT) to take into account the internal modes of vibration.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S056773947500109X
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