Information card for entry 7112568

Structure parameters

• Common name: none
• Formula: C13 H21 B F3 P
• Calculated formula: C13 H21 B F3 P
• SMILES: [P+](C)(C(C)C)(C(C)C)c1c(cccc1)[B](F)(F)F
• 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: 11.372 ± 0.004 Å
• b: 11.428 ± 0.005 Å
• c: 11.129 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.3 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No