Information card for entry 4108173

Structure parameters

• Formula: C38 H22
• Calculated formula: C38 H22
• SMILES: c12c3c4c5c1c1ccc5c(c(c4ccc3ccc2c(c1C)C#Cc1ccccc1)C#Cc1ccccc1)C
• Title of publication: Multiethynyl Corannulenes: Synthesis, Structure, and Properties
• Authors of publication: Yao-Ting Wu; Davide Bandera; Roman Maag; Anthony Linden; Kim K. Baldridge; Jay S. Siegel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10729 - 10739
• a: 15.4564 ± 0.0006 Å
• b: 22.1904 ± 0.001 Å
• c: 7.4161 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2543.6 ± 0.17 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 2
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No