Information card for entry 2234779

Structure parameters

• Common name: 2-Ammonium butyric acid nitrate
• Chemical name: 1-carboxypropanaminium nitrate
• Formula: C4 H10 N2 O5
• Calculated formula: C4 H10 N2 O5
• SMILES: O=C(O)C([NH3+])CC.O=N(=O)[O-]
• Title of publication: Hydrogen bonding in 1-carboxypropanaminium nitrate
• Authors of publication: Messai, Amel; Benali-Cherif, Rim; Jeanneau, Erwann; Benali-Cherif, Nourredine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1307 - o1308
• a: 18.274 ± 0.002 Å
• b: 5.6052 ± 0.0004 Å
• c: 16.536 ± 0.002 Å
• α: 90°
• β: 116.224 ± 0.016°
• γ: 90°
• Cell volume: 1519.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes