Design and understanding of solid-state and crystalline materials
Paper
Article citation: Anna Collins, CrystEngComm, 2010, DOI: 10.1039/b914850g
Can cluster analysis assist crystal structure prediction? Intermolecular interactions between carboxylates, pyridine and pyrimidine heterocycles
Anna Collins, Chick C. Wilson and Christopher J. Gilmore
Intermolecular interactions between 2-amino-4-methylpyrimidine and 2-methylbenzoic acid in the crystalline solid state, used in a recent blind test of crystal structure prediction, are classified using cluster analysis and multivariate statistics. The analysis is repeated on crystal structures containing the 2-aminopyrimidine group and carboxylate group interactions. The potential of the method as an aid to crystal structure prediction is discussed.
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