Information card for entry 2008185

Structure parameters

• Chemical name: 2-Propenoic Acid
• Formula: C3 H4 O2
• Calculated formula: C3 H4 O2
• SMILES: OC(=O)C=C
• Title of publication: Redetermination of 2-propenoic acid at 125K
• Authors of publication: Boese, R.; Bläser, D.; Steller, I.; Latz, R.; Bäumen, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: IUC9900006
• a: 9.952 ± 0.002 Å
• b: 11.767 ± 0.002 Å
• c: 6.206 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 726.8 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• 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: 0.05
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No