Information card for entry 1548973

Structure parameters

• Common name: 3-(1,2,2-triiodovinyl)benzoic acid
• Chemical name: 3-(1,2,2-Triiodoethenyl)benzoic acid
• Formula: C9 H5 I3 O2
• Calculated formula: C9 H5 I3 O2
• SMILES: IC(=C(I)c1cccc(C(=O)O)c1)I
• Title of publication: 3-(1,2,2-Triiodoethenyl)benzoic acid
• Authors of publication: Szell, Patrick M.J.; Gabidullin, Bulat; Bryce, David L.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: x180258
• a: 4.7121 ± 0.0009 Å
• b: 18.752 ± 0.004 Å
• c: 13.856 ± 0.003 Å
• α: 90°
• β: 92.379 ± 0.005°
• γ: 90°
• Cell volume: 1223.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1265
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes