Information card for entry 2213069

Structure parameters

• Common name: 5-Iodotropolone
• Chemical name: 2-Hydroxy-5-iodocyclohepta-2,4,6-trien-1-one
• Formula: C7 H5 I O2
• Calculated formula: C7 H5 I O2
• SMILES: Ic1ccc(O)c(=O)cc1
• Title of publication: 5-Iodotropolone
• Authors of publication: Kubo, Kanji; Matsumoto, Taisuke; Kuribayashi, Daiki; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1570 - o1572
• a: 4.1091 ± 0.0016 Å
• b: 6 ± 0.002 Å
• c: 14.603 ± 0.005 Å
• α: 90°
• β: 93.1935 ± 0.0019°
• γ: 90°
• Cell volume: 359.5 ± 0.2 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes