Information card for entry 1550625

Structure parameters

• Formula: C44 H36 F20 K O5 P
• Calculated formula: C44 H36 F20 K O5 P
• SMILES: FC(F)(C12c3c(cccc3)[P]345(c6ccccc6C67C(F)(F)C([F][K]([F]C(F)(F)C1(F)F)([F]C6(F)C(F)(F)F)([O]4C(C3)(c1ccccc1)c1ccccc1)([O]57)([O]1CCCC1)[O]1CCCC1)(F)F)O2)C(F)(F)F
• Title of publication: Synthesis and characterization of a pair of O-fac/O-mer 12-P-6 alkyloxaphosphates with a P-O-C-C four-membered ring
• Authors of publication: Jiang, Xin-Dong; Toya, Yuya; Matsukawa, Shiro; Kojima, Satoshi; Jimenez-Halla, Jose Oscar Carlos; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 18.972 ± 0.004 Å
• b: 13.493 ± 0.003 Å
• c: 19.631 ± 0.004 Å
• α: 90°
• β: 111.443 ± 0.003°
• γ: 90°
• Cell volume: 4677.5 ± 1.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 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: 0.1152
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.2786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No