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

Maynard-Casely, Helen and Hodyss, Robert and Cable, Morgan and Hoang Vu, Tuan and Rahm, Martin (2016) A co-crystal between benzene and ethane: a potential evaporite material for Saturn’s moon Titan. International Union of Crystallography Journal, 3 . pp. 192-199. ISSN 2052-2525. http://resolver.caltech.edu/CaltechAUTHORS:20160831-134958864

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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 R3 with a = 15.977 (1) A˚ and c = 5.581 (1) A˚ at 90 K, with a density of 1.067 g cm3 . 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.


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http://dx.doi.org/10.1107/S2052252516002815DOIArticle
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ORCID:
AuthorORCID
Hodyss, Robert0000-0002-6523-3660
Cable, Morgan0000-0002-3680-302X
Additional Information:This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. CCDC references: 1454031; 1454032 Received 4 August 2015 Accepted 16 February 2016 We acknowledge the Australian Synchrotron for the award of beamtime EPN 3200 and Justin Kimpton for his assistance during the experiment. Calculations presented in this work used the Extreme Science and Engineering Discovery Environment (XSEDE) (Towns et al., 2014), which is supported by NSF grant number ACI-1053575. NSF support from grant CHE-1305872 is gratefully acknowledged. Additionally, the authors acknowledge ideas and advice from participants of the ‘Don’t follow (Just) the water: does life occur in non-aqueous media?’ workshop organized by the W. M. Keck Institute for Space Studies. RH acknowledges the support of the NASA Astrobiology Institute (Titan as a Prebiotic Chemical System) and NASA’s Outer Planets Research program. Part of this research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration.
Group:Keck Institute for Space Studies
Record Number:CaltechAUTHORS:20160831-134958864
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20160831-134958864
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:70078
Collection:CaltechAUTHORS
Deposited By: Iryna Chatila
Deposited On:07 Sep 2016 04:07
Last Modified:20 Aug 2018 14:44

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