Information card for entry 4033970

Structure parameters

• Formula: C37 H15 F16 O2 P
• Calculated formula: C37 H15 F16 O2 P
• SMILES: P1(=O)(OC)[C@](F)(c2c(c3ccccc3cc2)c2c3c(ccc2[C@]1(F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)cccc3)c1c(F)c(F)c(c(F)c1F)C(F)(F)F
• Title of publication: Synthetic Methodologies for Perfluoroaryl-Substituted (Diaryl)methylphosphonates, -Phosphinates via S_NAr Reaction.
• Authors of publication: Fujii, Kohei; Ito, Shigekazu; Mikami, Koichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12281 - 12291
• a: 12.8387 ± 0.0014 Å
• b: 8.758 ± 0.001 Å
• c: 15.1578 ± 0.0018 Å
• α: 90°
• β: 107.408 ± 0.003°
• γ: 90°
• Cell volume: 1626.3 ± 0.3 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No