Information card for entry 7224119

Structure parameters

• Formula: C15 H23 B F3 O2 P
• Calculated formula: C15 H23 B F3 O2 P
• SMILES: [P+](c1c([B](F)(F)F)cccc1)(C(C)C)(C(C)C)CCC(=O)O
• Title of publication: Synthesis and in vivo stability studies of [18F]-zwitterionic phosphonium aryltrifluoroborate/indomethacin conjugates
• Authors of publication: Gabbai, F. P.; Chansaenpak, Kantapat; Wang, Mengzhe; Liu, shuanglong; Wu, Zhanhong; Yuan, Hong; Conti, Peter; Li, Zibo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.174 ± 0.008 Å
• b: 14.54 ± 0.013 Å
• c: 13.759 ± 0.013 Å
• α: 90°
• β: 92.568 ± 0.012°
• γ: 90°
• Cell volume: 1634 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No