Title:    Twisting the arm: Structural Constraints in Bicyclic Expanded-Ring N-Heterocyclic Carbenes - data

Citation
Sampford KR, Carden JL, Kidner EB, et al.  (2018). Twisting the arm: Structural Constraints in Bicyclic Expanded-Ring N-Heterocyclic Carbenes - data. Cardiff University. https://doi.org/10.17035/d.2018.0065259122

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2018

Data format: .cif

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 14

DOI : 10.17035/d.2018.0065259122

DOI URL: http://doi.org/10.17035/d.2018.0065259122

Related URL: https://gow.epsrc.ukri.org/NGBOViewGrant.aspx?GrantRef=EP/H023879/1

Description

A series of diaryl, mono-aryl/alkyl and dialkyl mono- and bicyclic expanded-ring N-heterocyclic carbenes (ER-NHCs) have been prepared and their complexation to Au(I) investigated through the structural analysis of fifteen Au(NHC)X and/or [Au(NHC)₂]X complexes. The substituted diaryl 7-NHCs are the most sterically encumbered with large buried volume (%V_B) values of 40-50% with the less flexible six-membered analogues having %V_B values at least 5% smaller. Although the bicyclic systems containing fused 6- and 7-membered rings (6,7-NHCs) are constrained with relatively acute NCN bond angles, they have the largest %V_B values of the dialkyl derivatives reported here, a feature related to the fixed conformation of the heterocyclic rings and the compressional effect of a pre-set methyl substituent.

The data presented are text files containing details of the single-crystal X-ray diffraction collection and solution. They contain fractional coordinate data based on cartesian axes that can be read by specialist software (Ortep, Mercury etc) to generate views of the molecular structures.

Research results based upon these data are published at https://doi.org/10.1039/C8DT04462G