The effective volumes of waters of crystallization: general organic solids
MetadataShow full item record
This article has been accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, following peer review, and the Version of Record can be accessed online at https://doi.org/10.1107/S2052520620008719.
Using a list of compatible hydrate/anhydrate pairs prepared by van de Streek and Motherwell [CrystEngComm (2007), 9, 55-64], we have examined the effective volume per water of crystallization for 179 pairs of organic solids using current data from the Cambridge Crystallographic Structural Database (CSD). The effective volume is the difference per water molecule between the asymmetric unit volumes of the hydrate and parent anhydrate, and has the mean value 24 Å3. The conformational changes in the reference molecule between the hydrate and its anhydrate are shown in two figures: one for a relatively rigid standard organic molecule and (in the supplementary file) one for a more flexible linear molecule. Using data from Nyman and Day [Phys. Chem. Chem. Phys. (2016), 18, 31132-31143], we have also established a generic volumetric coefficient of thermal expansion of organic solids with a value of 147 ± 56 × 10-6 K-1. There is a significant number of outliers to the data, negative, near zero, and large and positive. Some explanation for the existence of these outliers is attempted.
Showing items related by title, author, creator and subject.
Glasser, Leslie (2019)© 2019 American Chemical Society. We investigate the effective molecular volumes of waters of crystallization for 182 ionic materials as a function of their degree of hydration (the "effective" volume being the difference ...
Surovtseva, Daria (2010)According to the Intergovernmental Panel on Climate Change Fourth Assessment Report (IPCC AR4), fossil fuels are utilised to produce more than 80% of the world's energy and this is likely to remain unchanged in the nearest ...
Glasser, Leslie (2021)Hydrates are significant components of cements and concrete. We examine the effective volumes of waters of crystallization for these materials, where the “effective volumes” are the difference per water molecule between ...