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A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan.

ABSTRACT: Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C-H?? network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group [Formula: see text] with a = 15.977?(1)?Å and c = 5.581?(1)?Å at 90?K, with a density of 1.067?g?cm(-3). The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn's moon Titan's lakes, an evaporite material.

SUBMITTER: Maynard-Casely HE

PROVIDER: S-EPMC4856141 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature

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A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan.

Maynard-Casely Helen E HE Hodyss Robert R Cable Morgan L ML Vu Tuan Hoang TH Rahm Martin M

IUCrJ 20160330 Pt 3

Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C-H⋯π network of benzene is maintained in the co ...[more]

PMID: 27158505

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