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A helical structure with Z' = 10.

Author
Abstract
:

The structure of N''-cyano-N,N-diisopropylguanidine, a push-pull nitrile that includes the H(2)N-C=N-CN fragment, has been determined. Although the number of molecules in the asymmetric unit is exceptionally high (Z' = 10), there were no special crystallographic difficulties associated with data collection, structure solution or structure refinement because the individual molecules are small (12 non-H atoms) and because there is no important crystallographic pseudosymmetry. A complete set of N-H...N bonds is formed. Pairs of molecules form dimers, which associate to form ribbons that twist into a helix having five dimers per turn. The helices lie parallel to [101] and fit together with close contacts in three different directions perpendicular to that axis. The problems with optimizing so many different intermolecular contacts lead to a loosely packed structure.

Year of Publication
:
2005
Journal
:
Acta crystallographica. Section B, Structural science
Volume
:
61
Issue
:
Pt 2
Number of Pages
:
218-26
ISSN Number
:
0108-7681
URL
:
http://scripts.iucr.org/cgi-bin/paper?S0108768105004076
DOI
:
10.1107/S0108768105004076
Short Title
:
Acta Crystallogr B
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