Keywords: Intermolecular contact; lattice energy; space group; coordination number

Abstract

In this paper the calculation of intermolecular interaction energy based on Gavezzotti–Filippini semi-empirical method was performed for the series of α, ω-diols. The initial structural data were retrieved from the Cambridge Structural Database. For each structure, the critical coordination number and the molecular coordination number were calculated. The interrelationship between the coordination numbers and the local regularity of a crystal was also discussed.