Information card for entry 7206297

Structure parameters

• Formula: C4 H6 O2
• Calculated formula: C4 H6 O2
• SMILES: C(=O)(C(=C)C)O
• Title of publication: Polymorphism and polymerisation of acrylic and methacrylic acid at high pressure
• Authors of publication: Oswald, Iain D. H.; Urquhart, Andrew J.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4503
• a: 3.8808 ± 0.0011 Å
• b: 10.616 ± 0.006 Å
• c: 11.718 ± 0.004 Å
• α: 90°
• β: 91.24 ± 0.02°
• γ: 90°
• Cell volume: 482.7 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 300000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.1354
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No