Information card for entry 2200950

Structure parameters

• Common name: β-alaninum oxalate hemihydrate
• Chemical name: β-alaninum oxalate hemihydrate
• Formula: C5 H10 N O6.5
• Calculated formula: C5 H10 N O6.5
• SMILES: OC(=O)CC[NH3+].OC(=O)C(=O)[O-].O
• Title of publication: β-Alaninium oxalate hemihydrate
• Authors of publication: R. V. Krishnakumar; M. Subha Nandhini; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o117 - o119
• a: 22.373 ± 0.003 Å
• b: 5.6925 ± 0.0007 Å
• c: 14.917 ± 0.003 Å
• α: 90°
• β: 115.31 ± 0.01°
• γ: 90°
• Cell volume: 1717.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes