Information card for entry 2242682

Structure parameters

• Chemical name: <i>L</i>-Asparaginium iodide monohydrate
• Formula: C4 H11 I N2 O4
• Calculated formula: C4 H11 I N2 O4
• SMILES: [I-].O=C(O)[C@@H]([NH3+])CC(=O)N.O
• Title of publication: Crystal structures of three halide salts of <small>L</small>-asparagine: an isostructural series
• Authors of publication: de Moraes, Lygia S.; Kennedy, Alan R.; Logan, Charlie R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1619 - 1623
• a: 5.3668 ± 0.0005 Å
• b: 10.6744 ± 0.0008 Å
• c: 8.4532 ± 0.0006 Å
• α: 90°
• β: 102.772 ± 0.008°
• γ: 90°
• Cell volume: 472.28 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes