Information card for entry 7120421

Structure parameters

• Formula: C11 H13 F4 N2 P
• Calculated formula: C11 H13 F4 N2 P
• SMILES: P(F)(F)(F)(F)(c1ccccc1)=C1N(C=CN1C)C
• Title of publication: Radiofluorination of a NHC-PF5 adduct: Toward new probes for 18F PET imaging
• Authors of publication: Gabbaï, François P.; Li, Zibo; Vabre, Boris; Chansaenpak, Kantapat; Wang, Mengzhe; Wang, Hui
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.5298 ± 0.0013 Å
• b: 11.1769 ± 0.0019 Å
• c: 14.477 ± 0.003 Å
• α: 90°
• β: 104.313 ± 0.002°
• γ: 90°
• Cell volume: 1180.6 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No