Information card for entry 7244973

Structure parameters

• Formula: C3 H4 O4
• Calculated formula: C3 H4 O4
• SMILES: O=C(O)CC(=O)O
• Title of publication: An experimental and theoretical charge density study of theophylline and malonic acid cocrystallization
• Authors of publication: Hawkins, Bryson A.; Du, Jonathan J.; Lai, Felcia; Stanton, Stephen A.; Williams, Peter A.; Groundwater, Paul W.; Platts, James A.; Overgaard, Jacob; Hibbs, David E.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 25
• Pages of publication: 15670 - 15684
• a: 5.1556 ± 0.0001 Å
• b: 5.3251 ± 0.0001 Å
• c: 8.1942 ± 0.0001 Å
• α: 108.108 ± 0.001°
• β: 101.244 ± 0.001°
• γ: 95.265 ± 0.001°
• Cell volume: 206.898 ± 0.006 ų
• Cell temperature: 149.9 ± 0.5 K
• Ambient diffraction temperature: 149.9 ± 0.5 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: 0.0402
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No