Information card for entry 2218786

Structure parameters

• Chemical name: 5-Amino-2,4,6-triiodoisophthalic acid monohydrate
• Formula: C8 H6 I3 N O5
• Calculated formula: C8 H6 I3 N O5
• SMILES: Ic1c(c(I)c(c(I)c1C(=O)O)N)C(=O)O.O
• Title of publication: 5-Amino-2,4,6-triiodoisophthalic acid monohydrate
• Authors of publication: Beck, Tobias; Sheldrick, George M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1286
• a: 9.214 ± 0.001 Å
• b: 15.735 ± 0.002 Å
• c: 18.816 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2728 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes