Information card for entry 7206296

Structure parameters

• Formula: C4 H6 O2
• Calculated formula: C4 H6 O2
• SMILES: O=C(O)C(=C)C
• 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: 3.8056 ± 0.0003 Å
• b: 10.4842 ± 0.0008 Å
• c: 11.6286 ± 0.001 Å
• α: 90°
• β: 91.468 ± 0.004°
• γ: 90°
• Cell volume: 463.81 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No