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Journal Article

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

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons58578

Goddard,  Richard
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons58454

Breidung,  Jürgen
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-A2EA-9
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.