Slater, A.G., Little, M.A., Pulido, Angeles, Chong, S.Y., Holden, D., Chen, L., Morgan, C., Wu, X, Cheng, G., Clowes, R., Briggs, M.E., Hasell, T., Jelfs, K.E., Day, Graeme M. and Cooper, A.I. (2016) Crystal Structure Prediction (CSP) datasets of homochiral and racemic TCC1-3 crystals. University of Southampton doi:10.5258/SOTON/399193 [Dataset]
Abstract
Dataset supporting: Slater, A. G. et al (2016) Reticular synthesis of porous molecular 1D nanotubes and 3D networks. Nature Chemistry. Zip file containing: 1) Six cif files with the sets of predicted crystal structures for homochiral (-R) and racemic (-R/-S) TCC1-3 systems: TCC1R_CSP.cif, TCC1RS_CSP.cif, TCC2R_CSP.cif TCC2RS_CSP.cif, TCC3R_CSP.cif and TCC3RS_CSP.cif. 2) Six text files with a summary of structural and energetic properties for each set set of predicted crystal structures for homochiral (-R) and racemic (-R/-S) TCC1-3 systems: TCC1R_CSP.txt, TCC1RS_CSP.txt, TCC2R_CSP.txt TCC2RS_CSP.txt, TCC3R_CSP.txt and TCC3RS_CSP.txt. 3) A text file (Match_to_experimental_structures.txt) with the name of predicted crystal structures matching the experimentally observed crystal structure. Funded by EPSRC (Chemical Synthesis of Transformative Extended Materials; EP/H000925/1; 2009 to 2015).
More information
Identifiers
Catalogue record
Export record
Altmetrics
Contributors
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.