Information card for entry 4034188

Structure parameters

• Formula: C31 H22 I2
• Calculated formula: C31 H22 I2
• SMILES: IC1=C(c2ccccc2C21c1ccccc1C(=C2CCI)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Diiodinated All-Carbon 3,3'-Diphenyl-1,1'-spirobiindene Derivatives via Cascade Enyne Cyclization and Electrophilic Aromatic Substitution.
• Authors of publication: Li, Quanzhe; Yu, Liuzhu; Wei, Yin; Shi, Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9282 - 9296
• a: 27.237 ± 0.003 Å
• b: 10.8955 ± 0.001 Å
• c: 20.456 ± 0.002 Å
• α: 90°
• β: 121.681 ± 0.002°
• γ: 90°
• Cell volume: 5165.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No