Information card for entry 7201111

Structure parameters

• Common name: L-alanine alaninium nitrate
• Formula: C6 H15 N3 O7
• Calculated formula: C6 H15 N3 O7
• SMILES: O=N(=O)[O-].[O-]C(=O)[C@@H]([NH3+])C.OC(=O)[C@@H]([NH3+])C
• Title of publication: Inelastic neutron scattering and Raman spectroscopic investigation of l-alanine alaninium nitrate, a homologue of a ferroelectric material
• Authors of publication: Hudson, Matthew R.; Allis, Damian G.; Ouellette, Wayne; Hudson, Bruce S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 41
• Pages of publication: 9474 - 9483
• a: 7.7153 ± 0.0006 Å
• b: 5.4523 ± 0.0005 Å
• c: 12.7639 ± 0.0011 Å
• α: 90°
• β: 94.607 ± 0.002°
• γ: 90°
• Cell volume: 535.19 ± 0.08 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No