Information card for entry 1542651

Structure parameters

• Formula: C11 H4 Br F8 N
• Calculated formula: C11 H4 Br F8 N
• SMILES: BrC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(cc1)C#N
• Title of publication: Versatile Route to Arylated Fluoroalkyl Bromide Building Blocks.
• Authors of publication: Kaplan, Peter T.; Vicic, David A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 884 - 886
• a: 5.9092 ± 0.0004 Å
• b: 15.55 ± 0.001 Å
• c: 13.5414 ± 0.0008 Å
• α: 90°
• β: 91.044 ± 0.002°
• γ: 90°
• Cell volume: 1244.09 ± 0.14 ų
• Cell temperature: 144 ± 2 K
• Ambient diffraction temperature: 144 ± 2 K
• Number of distinct elements: 5
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No