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Structural behaviour of OP-ROY at extreme conditions

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Abstract

The effects of high pressure and low temperature have been explored on the ‘orange-plate’ (OP) form of the highly-polymorphic 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile molecular crystal structures. Neutron powder and single-crystal diffraction measured up to 9.3 GPa and 40 K, respectively, show that the crystal structure is robust, retaining P21/n symmetry over the pressure and temperature range studied, even though it is revealed to be quite soft, having a bulk modulus of 4.3(3) GPa. Intermolecular and lattice energies become progressively less favourable with pressure, relative to the thermodynamically-stable ‘yellow’ (Y, P21/n) form, showing that the kinetic barriers to transformation, stabilising the material, persist from ambient to extreme conditions.

Graphical abstract: Structural behaviour of OP-ROY at extreme conditions

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Publication details

The article was received on 13 Nov 2018, accepted on 19 Dec 2018 and first published on 20 Dec 2018


Article type: Paper
DOI: 10.1039/C8CE01946K
Citation: CrystEngComm, 2019, Advance Article
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    Structural behaviour of OP-ROY at extreme conditions

    N. P. Funnell, C. L. Bull, C. J. Ridley and S. Capelli, CrystEngComm, 2019, Advance Article , DOI: 10.1039/C8CE01946K

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