Crystal structures and phase behaviour of acetaldehyde-d4: a study by high-resolution neutron powder diffraction and calorimetry |
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Authors: | R M Ibberson O Yamamuro T Matsuo |
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Institution: | a ISIS Facility, CCLRC-Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK b Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan |
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Abstract: | 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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Keywords: | Molecular crystals Crystal structure solution Phase transitions |
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