A Z′ = 6 crystal structure of (E)-N,N′-dicyclohexylacetamidine
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Contributors
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 P1̄) 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 NH⋯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.
Details
Original language | English |
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Pages (from-to) | 239-245 |
Number of pages | 7 |
Journal | Journal of molecular structure |
Volume | 1031 |
Publication status | Published - 16 Jan 2013 |
Peer-reviewed | Yes |
Externally published | Yes |
Keywords
ASJC Scopus subject areas
Keywords
- Acetamidine, Crystal structure, DFT calculations, Hydrogen bonding, IR spectroscopy, Thermal analysis