Information card for entry 2235388

Structure parameters

• Chemical name: 4-Chloroanilinium 2-carboxyacetate
• Formula: C9 H10 Cl N O4
• Calculated formula: C9 H10 Cl N O4
• SMILES: Clc1ccc([NH3+])cc1.O=C([O-])CC(=O)O
• Title of publication: 4-Chloroanilinium 2-carboxyacetate
• Authors of publication: Zhao, Min-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2079
• a: 12.8272 ± 0.0019 Å
• b: 9.2273 ± 0.001 Å
• c: 8.4114 ± 0.0013 Å
• α: 90°
• β: 93.809 ± 0.002°
• γ: 90°
• Cell volume: 993.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes