Information card for entry 2211302

Structure parameters

• Formula: C6 H15 Br N2 O4
• Calculated formula: C6 H15 Br N2 O4
• SMILES: [Br-].C(=O)([C@@H](C)[NH3+])O.C(=O)([C@@H](C)[NH3+])[O-]
• Title of publication: <small>D</small>-Alanine alaninium bromide
• Authors of publication: Fischer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5786 - o5788
• a: 9.485 ± 0.004 Å
• b: 5.1678 ± 0.0006 Å
• c: 11.258 ± 0.002 Å
• α: 90°
• β: 92.97 ± 0.03°
• γ: 90°
• Cell volume: 551.1 ± 0.3 ų
• Cell temperature: 299 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: 0.065
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes