Information card for entry 2104048

Structure parameters

• Common name: Malonic Acid
• Formula: C3 D4 O4
• Calculated formula: C3 D4 O4
• 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: 5.333 ± 0.002 Å
• b: 5.158 ± 0.002 Å
• c: 11.25 ± 0.002 Å
• α: 103.33 ± 0.03°
• β: 136.4 ± 0.02°
• γ: 84.76 ± 0.03°
• Cell volume: 206.34 ± 0.15 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 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: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.1588 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No