The Local Regularity of an Organic Crystal

  • Alexander Banaru Moscow State University
  • Yuri L. Slovokhotov
  • Dmitry Gridin
Keywords: Intermolecular contact; lattice energy; space group; coordination number


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.