Information card for entry 4131000

Structure parameters

• Common name: Py3:HFB
• Formula: C52 H42 F12
• Calculated formula: C52 H42 F12
• SMILES: c1(c(c(c(F)c(c1F)F)F)F)F.c1c(c2c3c(c1C#CC(C)(C)C)ccc1c3c(c(cc1C#CC(C)(C)C)C#CC(C)(C)C)cc2)C#CC(C)(C)C.c1(c(c(c(c(c1F)F)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: 6.6791 ± 0.0006 Å
• b: 11.778 ± 0.0012 Å
• c: 14.4954 ± 0.0015 Å
• α: 98.279 ± 0.003°
• β: 91.547 ± 0.003°
• γ: 103.011 ± 0.003°
• Cell volume: 1097.36 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2848
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.378
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No