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

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


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018
Fformat y data: .cif
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 14
DOI: 10.17035/d.2018.0065259122

Disgrifiad

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 (%VB) values of 40-50% with the less flexible six-membered analogues having %VB 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 %VB 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



Allweddeiriau

coordination compounds

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