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Updated: Sep 2, 2026

Modeling Ligands into Maps Derived from Electron Cryomicroscopy
Published on: July 19, 2024
Quantifying donor-dependent relationships between geometric parameters of chelating ligands
Marvin L Richter1, Eduardo Peris1, Sergio Gonell1
1Institute of Advanced Materials (INAM), Centro de Innovación en Química Avanzada (ORFEO-CINQA), Universitat Jaume I, Av. Vicente Sos Baynat s/n., Castelló, E-12071, Spain. sgonell@uji.es.
Abstract:
Two new pseudo-octahedral Ir(III) bis-NHC complexes reveal how coordination geometry affects ligand conformation. Comparison with their pseudo-square-planar Ir(I) analogues prompted us to identify and quantify an inverse relationship between the α and chair angles. Analysis of crystallographic structures from the CSD demonstrates its broader applicability and reveals distinct relationships for C- and N-donor ligands.
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