Information card for entry 7132066

Structure parameters

• Formula: C15 H9 F4 N
• Calculated formula: C15 H9 F4 N
• SMILES: FC(F)(c1ccc(C#N)cc1)C(F)(F)c1ccccc1
• Title of publication: Difluoromethylene Insertion into Fluoroalkyl Copper Complexes
• Authors of publication: Zhou, Yuyang; Doi, Ryohei; Ogoshi, Sensuke
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 13.8964 ± 0.0003 Å
• b: 5.8286 ± 0.0001 Å
• c: 14.9634 ± 0.0004 Å
• α: 90°
• β: 90.679 ± 0.002°
• γ: 90°
• Cell volume: 1211.9 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No