Information card for entry 2226409

Structure parameters

• Chemical name: Hydrogen bis[2-(4-ammoniophenoxy)acetate] triiodide
• Formula: C16 H19 I3 N2 O6
• Calculated formula: C16 H19 I3 N2 O6
• SMILES: c1(ccc([NH3+])cc1)OCC(=O)O.[O-]C(=O)COc2ccc([NH3+])cc2.I[I-]I
• Title of publication: Hydrogen bis[2-(4-ammoniophenoxy)acetate] triiodide
• Authors of publication: Wang, Wen-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1872 - o1873
• a: 5.065 ± 0.001 Å
• b: 13.78 ± 0.003 Å
• c: 14.982 ± 0.003 Å
• α: 90°
• β: 91.45 ± 0.03°
• γ: 90°
• Cell volume: 1045.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes