Organic solvates in the Cambridge Structural Database
Jen E. Werner, Jennifer A. Swift
Abstract
Data informatics methods applied to the Cambridge Structural Database reveal shifting trends in solvate formation and inherent biases in the symmetry and packing fraction of solvates and their solvent-free analogues.
Topics & Concepts
SolventInformaticsDatabaseSymmetry (geometry)Fraction (chemistry)ChemistryComputer scienceCrystallographyOrganic chemistryMathematicsPolitical scienceGeometryLawMolecular spectroscopy and chiralityComputational Drug Discovery MethodsCrystallography and molecular interactions