Information card for entry 1550622

Structure parameters

• Formula: C36 H21 F20 O3 P
• Calculated formula: C36 H21 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
• 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: 9.973 ± 0.0002 Å
• b: 10.483 ± 0.0002 Å
• c: 19.394 ± 0.0005 Å
• α: 88.696 ± 0.001°
• β: 79.354 ± 0.001°
• γ: 62.57 ± 0.001°
• Cell volume: 1764.13 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No