Information card for entry 7051985

Structure parameters

• Common name: triiodophenol
• Chemical name: triiodophenol
• Formula: C6 H3 I3 O
• Calculated formula: C6 H2 I3 O
• SMILES: Ic1cc(I)c(O)c(I)c1
• Title of publication: Isostructural polymorphs of triiodophloroglucinol and triiodoresorcinol
• Authors of publication: Nath, Naba K.; Saha, Binoy K.; Nangia, Ashwini
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1693
• a: 4.3695 ± 0.0005 Å
• b: 14.694 ± 0.0015 Å
• c: 14.1839 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 910.68 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No