Information card for entry 7112569

Structure parameters

• Formula: C21 H19 B F3 O2 P
• Calculated formula: C21 H19 B F3 O2 P
• SMILES: [P+](c1c(cccc1)[B](F)(F)F)(c1ccccc1)(CCC(=O)O)c1ccccc1
• Title of publication: Harvesting 18F-fluoride ions in water via direct 18F‒19F isotopic exchange: radiofluorination of zwitterionic aryltrifluoroborates and in vivo stability studies
• Authors of publication: Li, Zibo; Chansaenpak, Kantapat; Liu, Shuanglong; Wade, Casey R.; Conti, Peter S.; Gabbaï, François P.
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1305
• a: 9.163 ± 0.01 Å
• b: 12.426 ± 0.014 Å
• c: 17.335 ± 0.019 Å
• α: 90°
• β: 100.483 ± 0.018°
• γ: 90°
• Cell volume: 1941 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1446
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.2884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No