Information card for entry 2214538

Structure parameters

• Chemical name: 3-Ammonio-3-(4-pyridyl)propanoate dihydrate
• Formula: C8 H14 N2 O4
• Calculated formula: C8 H14 N2 O4
• SMILES: c1cc(ccn1)C(CC(=O)[O-])[NH3+].O.O
• Title of publication: 3-Ammonio-3-(4-pyridyl)propanoate dihydrate
• Authors of publication: Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3400 - o3400
• a: 12.644 ± 0.0012 Å
• b: 5.7698 ± 0.0005 Å
• c: 13.9238 ± 0.0013 Å
• α: 90°
• β: 102.601 ± 0.002°
• γ: 90°
• Cell volume: 991.32 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes