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Dense packing of particles has provided important models to study thestructure of matter in various systems such as liquid, glassy and crystallinephase, etc. The simplest sphere packing models are able to represent andcapture salient properties of the building blocks for covalent, metallic andionic crystals; it however becomes insufficient to reflect the broken symmetryof the commonly anisotropic molecules in complex molecular crystals. Here wedevelop spheroid models with the minimal degree of anisotropy, which serve as asimple geometrical representation for a rich spectrum of molecules--includingboth isotropic and anisotropic, convex and concave ones--in crystalline phases.Our models are determined via an inverse packing approach: given a molecularcrystal, an optimal spheroid model is constructed using a contact diagram,which depicts packing relationship between neighboring molecules within thecrystal. The spheroid models are capable of accurately capturing the brokensymmetry and characterizing the equivalent volume of molecules in thecrystalline phases. Our model also allows to retrieve such molecularinformation from poor-quality crystal X-ray diffraction data that otherwisewould be simply discarded.

Spheroid Model for Molecular Packing in Crystalline Phase