Information card for entry 2222048

Structure parameters

• Chemical name: 2-Carboxy-1-phenylethanaminium perchlorate
• Formula: C9 H12 Cl N O6
• Calculated formula: C9 H12 Cl N O6
• SMILES: Cl(=O)(=O)(=O)[O-].OC(=O)CC([NH3+])c1ccccc1
• Title of publication: 2-Carboxy-1-phenylethanaminium perchlorate
• Authors of publication: Li, Xiu-Zhi; Li, Hui; Qu, Zhi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1214
• a: 6.6583 ± 0.0013 Å
• b: 13.826 ± 0.003 Å
• c: 24.3 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2237 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes