Information card for entry 2224960

Structure parameters

• Chemical name: 2-Carboxy-1-(3-nitrophenyl)ethanaminium perchlorate
• Formula: C9 H11 Cl N2 O8
• Calculated formula: C9 H11 Cl N2 O8
• SMILES: O=N(=O)c1cccc(c1)C([NH3+])CC(=O)O.Cl(=O)(=O)(=O)[O-]
• Title of publication: 2-Carboxy-1-(3-nitrophenyl)ethanaminium perchlorate
• Authors of publication: Liang, Wen-Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o389
• a: 7.4737 ± 0.001 Å
• b: 7.7676 ± 0.0008 Å
• c: 11.8234 ± 0.0011 Å
• α: 94.973 ± 0.005°
• β: 99.093 ± 0.004°
• γ: 115.574 ± 0.009°
• Cell volume: 602.04 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes