AI-Based Structural Analysis of Bond Length Variations in Ag–NHC Complexes and Ligands

This dataset contains experimental bond length data extracted from already published crystallographic information files (CIFs) of ligands and Ag-NHC complexes. The dataset includes structural features such as C-N, C=N, C-C, and C=C bond lengths. The accompanying R scripts provide a complete workflow for unsupervised machine learning analysis, including principal component analysis (PCA), clustering, heatmap visualization, and statistical comparison of bond features. This work supports a data-driven approach to understanding structural variations induced by metal coordination in organometallic systems.