Information card for entry 4027788

Structure parameters

• Formula: C42 H25 Cl3 F3 N3
• Calculated formula: C42 H25 Cl3 F3 N3
• SMILES: ClC(Cl)Cl.FC(F)(F)c1ccc(/C=C(/C(=C(C#N)C#N)c2ccc(N(C)C)cc2)c2cc3c4c5c2ccc2c5c5c(cc2)ccc(c45)cc3)cc1
• Title of publication: Structural, Optical, and Electrochemical Properties of Three-Dimensional Push-Pull Corannulenes
• Authors of publication: Yi-Lin Wu; Mihaiela C. Stuparu; Corinne Boudon; Jean-Paul Gisselbrecht; W. Bernd Schweizer; Kim K. Baldridge; Jay S. Siegel; François Diederich
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11014 - 11026
• a: 11.8172 ± 0.0015 Å
• b: 14.954 ± 0.002 Å
• c: 20.549 ± 0.003 Å
• α: 70.961 ± 0.005°
• β: 84.168 ± 0.005°
• γ: 88.955 ± 0.005°
• Cell volume: 3414.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1606
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No