Information card for entry 4121116

Structure parameters

• Formula: C26 H17 F2 O P
• Calculated formula: C26 H17 F2 O P
• SMILES: P1(=O)(C(=C(c2c1cc(F)cc2)c1ccccc1)c1ccccc1)c1ccc(F)cc1
• Title of publication: Silver-Mediated Oxidative C-H/P-H Functionalization: An Efficient Route for the Synthesis of Benzo[b]phosphole Oxides
• Authors of publication: Yun-Rong Chen; Wei-Liang Duan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16754 - 16757
• a: 9.7864 ± 0.0014 Å
• b: 10.3674 ± 0.0015 Å
• c: 18.976 ± 0.003 Å
• α: 90°
• β: 91.538 ± 0.003°
• γ: 90°
• Cell volume: 1924.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No