A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database.

ABSTRACT: Typical ranges of thermal expansion coefficients are established for organic molecular crystals in the Cambridge Structural Database. The CSD Python API is used to extract 6201 crystal structures determined close to room temperature and at least one lower temperature down to 90 K. The data set is dominated by structure families with only two temperature points and is subject to various sources of error, including incorrect temperature reporting and missing flags for variable-pressure studies. For structure families comprising four or more temperature points in the range 90-300 K, a linear relationship between unit-cell volume and temperature is shown to be a reasonable approximation. For a selected subset of 210 structures showing an optimal linear fit, the volumetric expansion coefficient

SUBMITTER: Bond AD 

PROVIDER: S-EPMC8182801 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature