Dataset title: Tris(benzophenoneimino)phosphane and related compounds Marta-Lisette Pikma, Märt Lõkov, Sofja Tshepelevitsh, Jaan Saame, Tõiv Haljasorg, Lauri Toom, Sigrid Selberg, Ivo Leito,* Agnes Kütt* Contact information Institute of Chemistry University of Tartu Ravila 14a Tartu 50411 Estonia E-mail: ivo.leito@ut.ee or agnes.kutt@ut.ee The dataset includes files supporting the article named "Tris(benzophenoneimino)phosphane and related compounds". Monocrystal XRD data, calculated .cosmo files, calculated pKaH values for related and correlation compounds, gas-phase geometry optimization and frequency calculation files, and NMR files are given. Assigned numbers for the compounds correspond to the ones in the article. Funding: This work was supported by the EU through the European Regional Development Fund under project TK141 Advanced materials and high-technology devices for energy recuperation systems (2014-2020.4.01.15-0011) and by rants PRG690 and PRG1736 from the Estonian Research Council. Licence: This dataset is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.