Crystal structure of propionitrile (CH3CH2CN) determined using synchrotron powder X-ray diffraction
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Date
2020-01
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International Union of Crystallography
Abstract
The structure and thermal expansion of the astronomical molecule propionitrile have been determined from 100 to 150 K using synchrotron powder X-ray diffraction. This temperature range correlates with the conditions of Titan's lower stratosphere, and near surface, where propionitrile is thought to accumulate and condense into pure and mixed-nitrile phases. Propionitrile was determined to crystallize in space group, Pnma (No. 62), with unit cell a = 7.56183 (16) Å, b = 6.59134 (14) Å, c = 7.23629 (14), volume = 360.675 (13) Å3 at 100 K. The thermal expansion was found to be highly anisotropic with an eightfold increase in expansion between the c and b axes. These data will prove crucial in the computational modelling of propionitrile–ice systems in outer Solar System environments, allowing us to simulate and assign vibrational peaks in the infrared spectra for future use in planetary astronomy. © 2020 International Union of Crystallography
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Keywords
Crystal structure, Synchrotrons, X-ray diffraction, Thermal expansion, Ice, Planetary atmospheres, Satellites, Nitriles
Citation
Brand, H. E. A, Gu, Q., Kimpton, J. A., Auchettl, R.& Ennis, C.(2020). Crystal structure of propionitrile (CH3CH2CN) determined using synchrotron powder X-ray diffraction. Journal of Synchrotron Radiation, 27, 212-216. doi:10.1107/S1600577519015911