Information card for entry 7117552

Structure parameters

• Formula: C5 H8 B F3 N2
• Calculated formula: C5 H8 B F3 N2
• SMILES: [B](=C1N(C)C=CN1C)(F)(F)F
• Title of publication: [^18^F]‒NHC‒BF~3~ adducts as water stable radio-prosthetic groups for PET imaging
• Authors of publication: Chansaenpak, Kantapat; Wang, Mengzhe; Wu, Zhanhong; Zaman, Rehmat; Li, Zibo; Gabbaï, François P
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 62
• Pages of publication: 12439 - 12442
• a: 7.169 ± 0.002 Å
• b: 6.8769 ± 0.0019 Å
• c: 7.474 ± 0.002 Å
• α: 90°
• β: 105.675 ± 0.003°
• γ: 90°
• Cell volume: 354.77 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No