Information card for entry 7051983

Structure parameters

• Common name: triiodophloroglucinol
• Chemical name: triiodophloroglucinol
• Formula: C6 H3 I3 O3
• Calculated formula: C6 I3 O3
• SMILES: Ic1c(O)c(I)c(O)c(I)c1O
• 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: 14.582 ± 0.004 Å
• b: 4.5004 ± 0.0013 Å
• c: 15.507 ± 0.005 Å
• α: 90°
• β: 107.569 ± 0.004°
• γ: 90°
• Cell volume: 970.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No