A helical structure with Z' = 10.
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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
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Journal | :
Acta crystallographica. Section B, Structural science
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Volume | :
61
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Issue | :
Pt 2
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Number of Pages | :
218-26
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ISSN Number | :
0108-7681
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URL | :
http://scripts.iucr.org/cgi-bin/paper?S0108768105004076
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DOI | :
10.1107/S0108768105004076
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Short Title | :
Acta Crystallogr B
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