Information card for entry 7246287

Structure parameters

• Formula: C36 H25 F5 O3 P2
• Calculated formula: C36 H25 F5 O3 P2
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1c(oc(c1P(=O)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F)c1ccccc1
• Title of publication: Defluorophosphorylation of fluoroalkyl peroxides for the synthesis of highly substituted furans
• Authors of publication: Chu, Xue-Qiang; Cai, Song-Zhou; Chen, Jia-Wei; Yu, Zi-Lun; Ma, Mengtao; Walsh, Patrick J.; Shen, Zhi-Liang
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 2000 - 2010
• a: 11.345 ± 0.0006 Å
• b: 12.0953 ± 0.0006 Å
• c: 14.1162 ± 0.0007 Å
• α: 89.245 ± 0.004°
• β: 77.498 ± 0.004°
• γ: 62.787 ± 0.005°
• Cell volume: 1673.55 ± 0.17 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0701
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No