Information card for entry 2212541

Structure parameters

• Common name: 7-Iodotropolone
• Chemical name: 2-Hydroxy-7-iodocyclohepta-2,4,6-trien-1-one
• Formula: C7 H5 I O2
• Calculated formula: C7 H5 I O2
• SMILES: Ic1c(=O)c(O)cccc1
• Title of publication: 2-Hydroxy-7-iodocyclohepta-2,4,6-trien-1-one
• Authors of publication: Kubo, Kanji; Matsumoto, Taisuke; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1297 - o1299
• a: 4.3755 ± 0.0011 Å
• b: 6.2034 ± 0.0015 Å
• c: 26.912 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 730.5 ± 0.3 ų
• Cell temperature: 153.1 K
• Ambient diffraction temperature: 153.1 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 significantly intense reflections: 0.0194
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes