Information card for entry 2229465

Structure parameters

• Chemical name: Propan-1-aminium 3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate
• Formula: C12 H13 Cl4 N O4
• Calculated formula: C12 H13 Cl4 N O4
• SMILES: Clc1c(C(=O)[O-])c(C(=O)OC)c(Cl)c(Cl)c1Cl.[NH3+]CCC
• Title of publication: Propan-1-aminium 3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o630
• a: 28.387 ± 0.003 Å
• b: 14.96 ± 0.0013 Å
• c: 7.8054 ± 0.0006 Å
• α: 90°
• β: 93.216 ± 0.001°
• γ: 90°
• Cell volume: 3309.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes