Supporting data for “A JOURNEY TOWARD 3D PHENYL NETWORK: SYNTHESIS, OPTOELECTRONIC PROPERTIES AND PACKING BEHAVIOR OF NOVEL π- CONJUGATED POLYPHENYL MULTI-MACROCYCLES”

This data set covers the synthesis, characterization, and functional studies of rigid phenyl interlocked macrocycles ([2]CIMs) and benzothiadiazole cubic graphene fragments (BT[2]CIMs). The target molecules were synthesized via organic synthesis methods, and their structures were verified by HR-MS, multidimensional NMR, and variable temperature NMR. Gas adsorption experiments showed that [2]CIMs have significant microporosity (BET surface area calculation) and ethane selectivity (IAST model); single crystal diffraction revealed their π-π stacking and weak interactions. The benzothiadiazole system exhibits bright green fluorescence.Content: The data files include synthesis routes, spectra, adsorption isotherms, crystallographic data, and theoretical calculation files (Gaussian 16), providing a basis for the design of porous materials and luminescent molecules.Data Completeness: The two supporting information includes raw spectra, crystal structures, and simulation files.Crystal files (three cif files) were attached separately, showing official files of our synthetic final products' structures and solid packing.