Information card for entry 7050081

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• Title of publication: Neutron diffraction investigations of L- and D-alanine at different temperatures: The search for structural evidence for parity violation
• Authors of publication: C. Wilson; Minakshi Ghosh; L. Johnson; Dean Myles; Wenging Wang.
• Journal of publication: New J.Chem.(Nouv.J.Chim.)
• Year of publication: 2005
• a: 6.036 ± 0.003 Å
• b: 12.342 ± 0.005 Å
• c: 5.788 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 431.18 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.78
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No