Structural parameters and molecular model of Shendong subbituminous coal

• Comprehensive structural characterization of Shendong subbituminous coal using FTIR, XRD, XPS, and 13C SSNMR. • Determination of key structural parameters: normalized formula C100H68.5O35.7N1.2S0.2, average aromatic rings 1.98, and microcrystalline parameters (d002=0.1832 nm, Lc=1.4688 nm, La=2.0852 nm, Nc=9.017). • Construction of a molecular model with atom composition C214H214O49N2S, validated against experimental 13C SSNMR spectra. • Insights into the chemical structure of subbituminous coal, providing a basis for its efficient transformation and utilization.