1,4,7-Triazacyclononane hemihydrate

Battle, Andrew R., Johnson, Daniel L. and Mart, Lisandra L. (2005) 1,4,7-Triazacyclononane hemihydrate. Acta Crystallographica Section E: Structure Reports Online, 61 2: o330-o332. doi:10.1107/S1600536805000814

Author Battle, Andrew R.
Johnson, Daniel L.
Mart, Lisandra L.
Title 1,4,7-Triazacyclononane hemihydrate
Journal name Acta Crystallographica Section E: Structure Reports Online   Check publisher's open access policy
ISSN 1600-5368
Publication date 2005-02
Sub-type Article (original research)
DOI 10.1107/S1600536805000814
Open Access Status DOI
Volume 61
Issue 2
Start page o330
End page o332
Total pages 3
Place of publication Copenhagen, Denmark
Publisher Wiley-Blackwell Munksgaard
Language eng
Subject 0306 Physical Chemistry (incl. Structural)
Formatted abstract
The title compound, C6H15N3·0.5H2O, crystallizes in the high-symmetry trigonal space group P3c1. This is, after more than 30 years of effort on this compound, the first reported structure of the free base of this macrocycle. Six N—H· · ·O hydrogen bonds are formed between the water O atom occupying a special site at the origin and N atoms of six neighbouring 1,4,7-triazacyclononane molecules.
© 2005 International Union of Crystallography
Keyword Single-crystal X-ray study
T = 123 K
Mean σ(C–C) = 0.002 Å
H-atom completeness 94%
R factor = 0.049
wR factor = 0.140
Data-to-parameter ratio = 12.2
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Biological Sciences Publications
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Created: Tue, 23 Mar 2010, 16:13:47 EST by Jon Swabey on behalf of Faculty of Science