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  4. Hexamethylenetetramine Sebacate, an Incommensurate Structure With Large Nonsinusoidal Modulations - Comparison of Two Refinement Strategies
 
research article

Hexamethylenetetramine Sebacate, an Incommensurate Structure With Large Nonsinusoidal Modulations - Comparison of Two Refinement Strategies

Gaillard, V. B.
•
Chapuis, G.  
•
Dusek, M.
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1998
Acta Crystallographica Section A

The organic salt hexamethylenetetramine sebacate presents a 1D modulation with strong satellite reflections. Single-crystal X-ray intensities of main reflections and satellites up to sixth order have been measured at room temperature and used to refine this incommensurate structure. Two incommensurate structure models of hexamethylenetetramine (hexamine) sebacate are proposed and compared. The first is based on displacive atomic modulation functions and the second one uses displacive modulation and occupational step functions. Both models require high-order harmonic terms to describe the strongly nonsinusoidal modulation components. The structural characteristics of hexamine sebacate are similar in the two models. The structure is a layer structure consisting of alternating sheets of hexamine and sebacic acid connected by H bonds. Each layer of sebacic acid molecules consists of close-packed aliphatic chains with their axis slightly tilted with respect to the layer normal. The chains form alternating areas, each of which is characterized by a common orientation of the chains. These characteristics have also been observed in hexamethylenetetramine suberate. [References: 18]

  • Details
  • Metrics
Type
research article
DOI
10.1107/S0108767397010295
Author(s)
Gaillard, V. B.
Chapuis, G.  
Dusek, M.
Petricek, V.
Date Issued

1998

Published in
Acta Crystallographica Section A
Volume

54

Issue

1

Start page

31

End page

43

Subjects

Physical chemistry/chemical physics.

Note

Jan 1

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCR  
Available on Infoscience
March 7, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/227305
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