Information card for entry 2224013

Structure parameters

• Chemical name: 2-Carboxy-1-phenylethanaminium nitrate
• Formula: C9 H12 N2 O5
• Calculated formula: C9 H12 N2 O5
• SMILES: O=C(O)CC([NH3+])c1ccccc1.O=N(=O)[O-]
• Title of publication: 2-Carboxy-1-phenylethanaminium nitrate
• Authors of publication: Liang, Wen-Xian; Chu, Xiao-Wei; Qu, Zhi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2895
• a: 6.2017 ± 0.0012 Å
• b: 10.313 ± 0.002 Å
• c: 18.077 ± 0.004 Å
• α: 90°
• β: 105.36 ± 0.03°
• γ: 90°
• Cell volume: 1114.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1185
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes