Information card for entry 2005161

Structure parameters

• Chemical name: DL-Valine
• Formula: C5 H11 N O2
• Calculated formula: C5 H11 N O2
• SMILES: O=C([O-])C([NH3+])C(C)C
• Title of publication: Triclinic Form of <small>DL</small>-Valine
• Authors of publication: Dalhus, B.; Görbitz, C. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1759 - 1761
• a: 5.222 ± 0.001 Å
• b: 5.406 ± 0.001 Å
• c: 10.838 ± 0.002 Å
• α: 90.89 ± 0.01°
• β: 92.34 ± 0.01°
• γ: 110.02 ± 0.01°
• Cell volume: 287.09 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.1177
• Goodness-of-fit parameter for all reflections: 1.141
• Goodness-of-fit parameter for significantly intense reflections: 1.163
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No