Information card for entry 4082209

Structure parameters

• Formula: C18 H8 F12 I2
• Calculated formula: C18 H8 F12 I2
• SMILES: c1(I)c(C(F)(F)C(C(F)(C(C(C(c2c(cccc2)I)(F)F)(F)F)(F)F)F)(F)F)cccc1
• Title of publication: Mild, Safe, and Versatile Reagents for (CF2)nTransfer and the Construction of Fluoroalkyl-Containing Rings
• Authors of publication: Kaplan, Peter T.; Xu, Long; Chen, Bo; McGarry, Katherine R.; Yu, Siqi; Wang, Huan; Vicic, David A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7552
• a: 14.8632 ± 0.0018 Å
• b: 10.1182 ± 0.0013 Å
• c: 6.5713 ± 0.0008 Å
• α: 90°
• β: 92.484 ± 0.002°
• γ: 90°
• Cell volume: 987.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No