Information card for entry 7225252

Structure parameters

• Common name: Methyl propionate
• Chemical name: Methyl propanoate
• Formula: C4 H8 O2
• Calculated formula: C4 H8 O2
• SMILES: O=C(OC)CC
• Title of publication: The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica.
• Authors of publication: McFarlane, Andrew R.; Geller, Hannah; Silverwood, Ian P.; Cooper, Richard I.; Watkin, David J.; Parker, Stewart F.; Winfield, John M.; Lennon, David
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 17210 - 17216
• a: 5.9523 ± 0.0005 Å
• b: 6.7864 ± 0.0005 Å
• c: 12.7209 ± 0.0011 Å
• α: 87.987 ± 0.003°
• β: 89.585 ± 0.003°
• γ: 84.399 ± 0.004°
• Cell volume: 511.08 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections: 0.212
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No