Information card for entry 7245739

Structure parameters

• Mineral name: Propanal
• Formula: C3 H6 O
• Calculated formula: C3 H6 O
• Title of publication: The crystal structure, thermal expansion and far-IR spectrum of propanal (CH₃CH₂CHO) determined using powder X-ray diffraction, neutron scattering, periodic DFT and synchrotron techniques.
• Authors of publication: Maynard-Casely, Helen E; Yevstigneyev, Nikita S.; Duyker, Samuel G.; Ennis, Courtney
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2021
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 122 - 128
• a: 8.9833 ± 0.0006 Å
• b: 4.2238 ± 0.0002 Å
• c: 9.4734 ± 0.0006 Å
• α: 90°
• β: 97.508 ± 0.006°
• γ: 90°
• Cell volume: 356.37 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Diffraction radiation wavelength: 0.709406 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No