Information card for entry 2201381

Structure parameters

• Common name: L-methioninium nitrate
• Formula: C5 H12 N2 O5 S
• Calculated formula: C5 H12 N2 O5 S
• SMILES: O=C(O)[C@@H]([NH3+])CCSC.N(=O)(=O)[O-]
• Title of publication: <small>L</small>-Methioninium nitrate
• Authors of publication: S. Pandiarajan; B. Sridhar; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o882 - o884
• a: 10.682 ± 0.002 Å
• b: 5.577 ± 0.002 Å
• c: 16.829 ± 0.006 Å
• α: 90°
• β: 100.92 ± 0.02°
• γ: 90°
• Cell volume: 984.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes