Information card for entry 1554038

Structure parameters

• Formula: C4 H6 O2
• Calculated formula: C4 H6 O2
• SMILES: C(=O)(C(=C)C)O
• Title of publication: Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction.
• Authors of publication: Marshall, William G.; Urquhart, Andrew J.; Oswald, Iain D. H.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 36
• Pages of publication: 12147 - 12154
• a: 3.614 ± 0.0007 Å
• b: 16.42 ± 0.003 Å
• c: 6.773 ± 0.003 Å
• α: 90°
• β: 90.36 ± 0.03°
• γ: 90°
• Cell volume: 401.9 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 1700000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections: 0.1434
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No