Information card for entry 7117632

Structure parameters

• Formula: C9 H9 B F3 N3 O2
• Calculated formula: C9 H9 B F3 N3 O2
• SMILES: F[B](F)(F)=C1N(C(N2C(=O)C=CC2=O)=CN1C)C
• 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: 7.5804 ± 0.0012 Å
• b: 7.9279 ± 0.0013 Å
• c: 18.431 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.6 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2751
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117554
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No