Information card for entry 4033620

Structure parameters

• Formula: C18 H14 I6 In2 O2
• Calculated formula: C18 H14 I6 In2 O2
• SMILES: [In]([I][In](I)(I)I)(I)(I)c1c([o+]c(OC)cc1c1ccccc1)c1ccccc1
• Title of publication: Regioselective Synthesis of 5-Metalated 2-Pyrones by Intramolecular Oxymetalation of Carbonyl-ene-yne Compounds Using Indium Trihalide.
• Authors of publication: Yata, Tetsuji; Kita, Yuji; Nishimoto, Yoshihiro; Yasuda, Makoto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14330 - 14341
• a: 14.25 ± 0.0002 Å
• b: 14.314 ± 0.0002 Å
• c: 28.2402 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5760.28 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No