Information card for entry 4130999

Structure parameters

• Common name: Py3:PFB
• Formula: C52 H44 F10
• Calculated formula: C52 H44 F10
• SMILES: c1c(c2c3c4c(c(cc(c4cc2)C#CC(C)(C)C)C#CC(C)(C)C)ccc3c1C#CC(C)(C)C)C#CC(C)(C)C.c1(c(cc(c(c1F)F)F)F)F.c1(c(cc(c(c1F)F)F)F)F
• Title of publication: "π-Hole-π" Interaction Promoted Photocatalytic Hydrodefluorination via Inner-Sphere Electron Transfer.
• Authors of publication: Lu, Jingzhi; Khetrapal, Navneet S.; Johnson, Jacob A.; Zeng, Xiao Cheng; Zhang, Jian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 49
• Pages of publication: 15805 - 15808
• a: 6.712 ± 0.004 Å
• b: 12.071 ± 0.007 Å
• c: 14.442 ± 0.009 Å
• α: 78.49 ± 0.011°
• β: 89.905 ± 0.015°
• γ: 76.71 ± 0.016°
• Cell volume: 1114.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1675
• Residual factor for significantly intense reflections: 0.1559
• Weighted residual factors for significantly intense reflections: 0.3785
• Weighted residual factors for all reflections included in the refinement: 0.3857
• Goodness-of-fit parameter for all reflections included in the refinement: 3.091
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No