Dataset in support of the thesis 'Developing the application of the Crystalline Sponge Method'

Crystallographic Structures, NMR Spectra, and PIXEL Calculations for Crystalline Sponges
Supplementary data for the University of Southampton Doctoral Thesis "Developing the application of the Crystalline Sponge Method" by Robert C. Carroll (2024).

The dataset includes:
C3_Biaryl_Crystalline_Sponge_CIFs.zip
C4_4-methylbenzophenone_Design_of_Experiments_CIFs.zip
C4_Santonin_Design_of_Experiments_CIFs.zip
C4_BBA-8_12-OMe_Design_of_Experiments_CIFs.zip
C5_Biaryl_Conventional_SCXRD_CIFs.zip
C5_Biaryl_Crystalline_Sponge_CIFs.zip
C5_NMR_Spectra.zip
C5_PIXEL_Calculations.zip

Crystallographic information files (CIFs) for all structures determined; these contain experimental data collection parameters, structure solution and refinements details, structure factors and a complete description of the crystal structure parameters.
PIXEL calculations detail intermolecular interaction energies for a smaller subset of molecules.

CIFs require specialist software for viewing, such as Olex2 or CCDC Mercury.
NMR spectra require specialist software for viewing, such as MestReNova or BrukerTopspin.
PIXEL calculation outputs may be viewed with standard text editors.

The research was funded by EP/W02098X/1
The data is accessible under CC BY license