Information card for entry 1550623

Structure parameters

• Formula: C37 H23 Cl2 F20 O3 P
• Calculated formula: C37 H23 Cl2 F20 O3 P
• SMILES: c12ccccc1C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)OP12(c2ccccc2C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)O1)CC(c1ccccc1)(c1ccccc1)O.C(Cl)Cl
• 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: 39.273 ± 0.0006 Å
• b: 9.553 ± 0.0001 Å
• c: 26.355 ± 0.0007 Å
• α: 90°
• β: 127.505 ± 0.005°
• γ: 90°
• Cell volume: 7843.9 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No