Information card for entry 2220264

Structure parameters

• Chemical name: tert-Butylammonium 2,3,4,5-tetrachloro-6-methoxycarbonylbenzoate
• Formula: C13 H15 Cl4 N O4
• Calculated formula: C13 H15 Cl4 N O4
• SMILES: Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)OC)C(=O)[O-].[NH3+]C(C)(C)C
• Title of publication: <i>tert</i>-Butylammonium 2,3,4,5-tetrachloro-6-methoxycarbonylbenzoate
• Authors of publication: Li, Jian; Liang, Zu-Pei; Lin, Cui-Hua; Tai, Xi-Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2318
• a: 9.0193 ± 0.0014 Å
• b: 6.5084 ± 0.0011 Å
• c: 14.5965 ± 0.0015 Å
• α: 90°
• β: 91.757 ± 0.001°
• γ: 90°
• Cell volume: 856.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes