Information card for entry 1505187

Structure parameters

• Formula: C2 H5 O5.5
• Calculated formula: C2 H5 O5.5
• SMILES: O.O=C([O-])C(=O)O.[OH3+]
• Title of publication: Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid
• Authors of publication: Wenger, Mazal; Bernstein, Joel
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 355
• a: 11.231 ± 0.002 Å
• b: 12.33 ± 0.002 Å
• c: 6.9082 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 956.6 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No