Information card for entry 2104046

Structure parameters

• Common name: Malonic Acid
• Formula: C3 D4 O4
• Calculated formula: C3 H4 O4
• SMILES: OC(=O)CC(=O)O
• Title of publication: Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids
• Authors of publication: McMullan, R. K.; Klooster, W. T.; Weber, H.-P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: 230 - 239
• a: 10.663 ± 0.004 Å
• b: 5.142 ± 0.002 Å
• c: 11.234 ± 0.002 Å
• α: 103.39 ± 0.03°
• β: 136.81 ± 0.02°
• γ: 85.19 ± 0.03°
• Cell volume: 406.8 ± 0.3 ų
• Cell temperature: 50 ± 1 K
• Ambient diffraction temperature: 50 ± 1 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: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.53
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.1588 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No