Information card for entry 7117553

Structure parameters

• Formula: C5 H7 B F3 N3 O2
• Calculated formula: C5 H7 B F3 N3 O2
• SMILES: F[B](F)(=C1N(C)C=C(N1C)N(=O)=O)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: 7.4533 ± 0.0005 Å
• b: 9.5695 ± 0.0006 Å
• c: 11.8645 ± 0.0008 Å
• α: 90°
• β: 105.049 ± 0.001°
• γ: 90°
• Cell volume: 817.21 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No