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.<br>Crystal files (three cif files) were attached separately, showing official files of our synthetic final products' structures and solid packing.<br>