Journal
CRYSTAL GROWTH & DESIGN
Volume 13, Issue 11, Pages 4993-5000Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cg401171v
Keywords
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Funding
- Engineering & Physical Sciences Research Council (EPSRC) [EP/H000925/1]
- Royal Society
- Engineering and Physical Sciences Research Council [EP/F067496/1, EP/H000925/1] Funding Source: researchfish
- EPSRC [EP/H000925/1, EP/F067496/1] Funding Source: UKRI
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Two [4 + 4] imine cages were synthesized with a unique macrocyclic tetrapod shape. The 3-dimensional structures of both molecules were predicted a priori by using conformer searching routines, illustrating a computational strategy with the potential to target new organic molecules with shape-persistent, intrinsic pores. These methods, in combination with crystal structure prediction, form part of a broader strategy for the computationally led synthesis of functional organic solids.
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