We first curated a dataset of hemilabile ligands from a set of all ligands that appear in mononuclear transition metal complex (TMC) crystal structures . We identified 4,144 ligands that appear in mononuclear TMCs with different denticities, with their highest-denticity conformations ranging from bidentate to nonadentate, based on the molecular graph determinants of each ligand bound to a dummy transition metal , as well as those of ligands with transition metal absent (Supporting Information Text S1). A ligand was labeled hemilabile if the molecular graph determinant of a ligand without the transition metal mapped to more than one molecular graph determinant of a ligand bound to a transition metal, indicating a change in the coordination environment (Figure , inset). We separated these ligands into distinct subsets based on the highest denticity of the ligand. Because bi-, tri-, and tetradentate ligands are most widely used for catalysis and were the most common ligand types among those identified as hemilabile, only these ligands were studied further (Figure and Supporting Information Figures ). To focus on catalytically relevant ligand types and remove trivial cases arising from agostic interactions 41 such as those with hydrogen, we eliminated any ligands where the coordinating atoms did not consist of carbon, nitrogen, oxygen, phosphorus, or sulfur (Supporting Information Table ). Finally, any ligands with a high absolute charge, q, assignment (i.e., |q| >4) were eliminated in order to remove ligands derived from either highly charged or poorly resolved (i.e., missing hydrogen atoms) complexes (Supporting Information Table ). After each of these steps, we obtained a set of 1,531 hemilabile bidentate, 1,069 tridentate, and 492 tetradentate ligands. To gain insight into how the identity of the transition metal affects the conformation of a complexed hemilabile ligand, we analyzed how frequently each of the 4,144 hemilabile ligands appear with the ten most common transition metals in their lowest-and highest-denticity conformations (Supporting Information Figure ). We find that while most transition metals tend to favor the higher-denticity conformation of a hemilabile ligand, ligands that appear in complexes with palladium, platinum, and zinc tend to prefer a lower-denticity conformation. We also find that among the metals studied, a hemilabile ligand has the highest likelihood of being crystallized in complex with Cu in both high-and low-denticity conformations. The majority (55%) of hemilabile ligands appear in both high and low denticities in at least two distinct complexes with the same transition metal center. Nevertheless, this means that a significant number of ligands only appear in different denticity conformations when the identity of the transition metal is changed (Supporting Information Table ).