Information card for entry 4116149

Structure parameters

• Common name: Malonic acid
• Chemical name: Propane-1,3-dioic acid
• Formula: C3 H4 O4
• Calculated formula: C3 H4 O4
• SMILES: O=C(O)CC(=O)O
• Title of publication: The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids
• Authors of publication: Venkat R. Thalladi; Markus Nüsse; Roland Boese
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9227 - 9236
• a: 5.1626 ± 0.0006 Å
• b: 5.3452 ± 0.0006 Å
• c: 8.4162 ± 0.0012 Å
• α: 108.516 ± 0.002°
• β: 100.603 ± 0.002°
• γ: 94.954 ± 0.001°
• Cell volume: 213.84 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.1142
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No