Information card for entry 4103991

Structure parameters

• Formula: C46 H24 F6
• Calculated formula: C46 H24 F6
• SMILES: c12c(c(c3c4cc(cc(c4c(c23)c2ccccc2)C#Cc2ccccc2)C(F)(F)F)c2ccccc2)c(cc(c1)C(F)(F)F)C#Cc1ccccc1
• Title of publication: Versatile Synthesis of Pentalene Derivatives via the Pd-Catalyzed Homocoupling of Haloenynes
• Authors of publication: Zerubba U. Levi; T. Don Tilley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2796 - 2797
• a: 15.626 ± 0.002 Å
• b: 5.4881 ± 0.0007 Å
• c: 19.506 ± 0.003 Å
• α: 90°
• β: 96.142 ± 0.002°
• γ: 90°
• Cell volume: 1663.2 ± 0.4 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.692
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No