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| 001 | 840581 | ||
| 005 | 20210129231849.0 | ||
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| 100 | 1 | _ | |a Truong, Khai-Nghi |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Phase transition and proton ordering at 50 K in 3-(pyridin-4-yl)pentane-2,4-dione |
| 260 | _ | _ | |a Oxford [u.a.] |c 2017 |b Wiley-Blackwell |
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| 520 | _ | _ | |a Single-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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| 700 | 1 | _ | |a Faßbänder, Björn |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Dronskowski, Richard |0 0000-0002-1925-9624 |b 4 |
| 700 | 1 | _ | |a Englert, Ulli |0 0000-0002-2623-0061 |b 5 |e Corresponding author |
| 773 | _ | _ | |a 10.1107/S2052520617015591 |g Vol. 73, no. 6, p. 1172 - 1178 |0 PERI:(DE-600)2020841-8 |n 6 |p 1172 - 1178 |t Acta crystallographica / B |v 73 |y 2017 |x 2052-5206 |
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