Spectroscopic data for resorcin[4]arene derived octacarboxylate receptor, including binding data in aqueous media. SPECTROSCOPIC DATA NMR (Nuclear Magnetic Resonance) spectroscopy characterization data for organic compounds, including synthetic hosts and synthetic intermediates, as well as 1H NMR binding studies in water. Includes mono-dimensional (1D) and bi-dimensional (2D) experiments: 1D 1H, 1D 13C, 2D 1H-13C HSQC (Heteronuclear Single Quantum Correlation), 2D 1H-15N HSQC. a) For new compounds: 1D 1H, 1D 13C, 2D 1H-13C HSQC, 2D 1H-15N HSQC. For each compound, a .mnova file containing the processed data is inluded alongside the raw acquisition data. b) Binding data in D2O: 1D 1H NMR. COMPUTATIONAL DATA Geometry optimization data (molecular mechanics, MMFF, solvent correction for water) for the host-guest complexes. Original .spartan files and xyz coordinate files of the optimized structures are provided. The file Compound_chart.pdf includes a detailed relation of available data for each compound, including the compound's structure and labelling according to the reference manuscript.