Information card for entry 7206294

Structure parameters

• Formula: C3 H4 O2
• Calculated formula: C3 H4 O2
• SMILES: C(=O)(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: 9.959 ± 0.003 Å
• b: 11.667 ± 0.003 Å
• c: 6.3044 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 732.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 400000 kPa
• Number of distinct elements: 3
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0324
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No