Information card for entry 4131001

Structure parameters

• Common name: Py3:TFB
• Formula: C52 H46 F8
• Calculated formula: C52 H46 F8
• SMILES: c1(F)c(c(ccc1F)F)F.c1cc2c3c(c(cc2C#CC(C)(C)C)C#CC(C)(C)C)ccc2c3c1c(cc2C#CC(C)(C)C)C#CC(C)(C)C.c1c(c(c(c(c1)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: 6.672 ± 0.003 Å
• b: 11.972 ± 0.004 Å
• c: 14.349 ± 0.005 Å
• α: 78.402 ± 0.019°
• β: 89.63 ± 0.02°
• γ: 76.61 ± 0.02°
• Cell volume: 1091.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1729
• Residual factor for significantly intense reflections: 0.1381
• Weighted residual factors for significantly intense reflections: 0.329
• Weighted residual factors for all reflections included in the refinement: 0.3544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.403
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No