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000840581 1001_ $$0P:(DE-HGF)0$$aTruong, Khai-Nghi$$b0
000840581 245__ $$aPhase transition and proton ordering at 50 K in 3-(pyridin-4-yl)pentane-2,4-dione
000840581 260__ $$aOxford [u.a.]$$bWiley-Blackwell$$c2017
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000840581 520__ $$aSingle-crystal neutron diffraction experiments at 100 and 2.5 K have been performed to determine the structure of 3-(pyridin-4-yl)pentane-2,4-dione (HacacPy) with respect to its protonation pattern and to monitor a low-temperature phase transition. Solid HacacPy exists as the enol tautomer with a short intramolecular hydrogen bond. At 100 K, its donor···acceptor distance is 2.450 (8) Å and the compound adopts space group C2/c, with the N and para-C atoms of the pyridyl ring and the central C of the acetyl­acetone substituent on the twofold crystallographic axis. As a consequence of the axial symmetry, the  bridging hydrogen is disordered over two symmetrically equivalent positions, and the carbon–oxygen bond distances adopt intermediate values between single and double bonds. Upon cooling, a structural phase transition to the t2 subgroup P\bar 1 occurs; the resulting twins show an ordered acetyl­acetone moiety. The phase transition is fully reversible but associated with an appreciable hysteresis in the large single crystal under study: transition to the low-temperature phase requires several hours at 2.5 K and heating to 80 K is required to revert the transformation. No significant hysteresis is observed in a powder sample, in agreement with the second-order nature of the phase transition.
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000840581 7001_ $$0P:(DE-HGF)0$$aMerkens, Carina$$b1
000840581 7001_ $$0P:(DE-Juel1)164297$$aMeven, Martin$$b2$$ufzj
000840581 7001_ $$0P:(DE-HGF)0$$aFaßbänder, Björn$$b3
000840581 7001_ $$00000-0002-1925-9624$$aDronskowski, Richard$$b4
000840581 7001_ $$00000-0002-2623-0061$$aEnglert, Ulli$$b5$$eCorresponding author
000840581 773__ $$0PERI:(DE-600)2020841-8$$a10.1107/S2052520617015591$$gVol. 73, no. 6, p. 1172 - 1178$$n6$$p1172 - 1178$$tActa crystallographica / B$$v73$$x2052-5206$$y2017
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