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  A Z' = 6 crystal structure of (E)-N,N'-dicyclohexylacetamidine

Krasnopolski, M., Seidel, R. W., Goddard, R., Breidung, J., Winter, M. V., Devi, A., et al. (2013). A Z' = 6 crystal structure of (E)-N,N'-dicyclohexylacetamidine. Journal of Molecular Structure, 1031, 239-245. doi:10.1016/j.molstruc.2012.10.003.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-A2EA-9 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-A2EB-7
Genre: Journal Article

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 Creators:
Krasnopolski, Michael 1, Author
Seidel, Rüdiger W.2, Author
Goddard, Richard3, Author              
Breidung, Jürgen4, Author              
Winter, Manuela V.1, Author
Devi, Anjana1, Author
Fischer, Roland A.1, Author
Affiliations:
1Lehrstuhl für Anorganische Chemie, Ruhr-Universität Bochum, Universitätsstraße 150, 44780 Bochum, Germany, escidoc:persistent22              
2Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Universitätsstraße 150, 44780 Bochum, Germany, escidoc:persistent22              
3Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, escidoc:1445625              
4Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, escidoc:1445590              

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Free keywords: Acetamidine Crystal structure Hydrogen bonding DFT calculations IR spectroscopy Thermal analysis
 Abstract: The crystal and molecular structure of (E)-N,N'-dicyclohexylacetamidine (1) is described. Crystalline material of 1 was obtained by sublimation. Single-crystal X-ray analysis revealed a centrosymmetric triclinic structure (space group P1) with six molecules in the asymmetric unit (Z' = 6). The six crystallographically distinct molecules all exhibit an E-syn structure, but differ in the orientation of the cyclohexyl groups about the central acetamidine moiety. In the crystal, the molecules form polymeric helices via N—H•••N hydrogen bonds. The crystal structure comprises two crystallographically distinct helices of opposite handedness (P and M form). The characterisation of 1 in the solid-state is augmented by powder X-ray diffraction, infrared spectroscopy and thermal analysis. Density functional theory (DFT) structure optimisation and frequency calculation were performed at the B3LYP/cc-pVTZ level. The DFT results for the isolated molecule are compared with the experimental results for the solid-state.

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Language(s): eng - English
 Dates: 2013-10-012013-08-282013-10-012013-10-122013-01-16
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.molstruc.2012.10.003
 Degree: -

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Title: Journal of Molecular Structure
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: 7 Volume / Issue: 1031 Sequence Number: - Start / End Page: 239 - 245 Identifier: ISSN: 0022-2860
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/954925415947