Information card for entry 4025607

Structure parameters

• Formula: C16 H10 I2
• Calculated formula: C16 H10 I2
• SMILES: c1(c(cc2ccccc2c1c1ccccc1)I)I
• Title of publication: Synthesis of Five- and Six-Membered Dihalogenated Heterocyclic Compounds by Electrophile-Triggered Cyclization
• Authors of publication: Ke-Gong Ji; Hai-Tao Zhu; Fang Yang; Ali Shaukat; Xiao-Feng Xia; Yan-Fang Yang; Xue-Yuan Liu; Yong-Min Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5670 - 5678
• a: 9.1655 ± 0.0016 Å
• b: 12.387 ± 0.002 Å
• c: 13.582 ± 0.003 Å
• α: 76.687 ± 0.003°
• β: 77.515 ± 0.004°
• γ: 85.659 ± 0.003°
• Cell volume: 1464.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No