Add time:07/26/2019         Source:sciencedirect.com

High-resolution neutron powder diffraction is particularly suited for structure solution and refinement of low-melting point organic crystals of moderate complexity. Here we present the ab initio structure solution and refinement of stable-phase and metastable-phase perdeuterated acetaldehyde (m.p.: 151 K). In the stable phase, the molecule crystallises in the space group P21/c (no. 14) with a=3.9069(1)Å, b=5.4224(1)Å, c=12.1868(1)Å, β=94.2970(2)° at 5 K, Z=4. In the metastable phase, the molecule crystallises in the space group Pna21 (no. 33) with a=5.1973(1)Å, b=6.9791(1)Å, c=6.9712(1)Å at 5 K, Z=4. The metastable to stable phase transition is characterised by heat capacity measurements.

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