Information card for entry 4108175

Structure parameters

• Formula: C70 H50
• Calculated formula: C70 H50
• SMILES: c12c3c4c5c1c1c(cc5c(cc4c(cc3c(cc2c(c1)C#Cc1cc(cc(c1)C)C)C#Cc1cc(cc(c1)C)C)C#Cc1cc(cc(c1)C)C)C#Cc1cc(cc(c1)C)C)C#Cc1cc(cc(c1)C)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: 33.4143 ± 0.0012 Å
• b: 7.8392 ± 0.0003 Å
• c: 41.0964 ± 0.0016 Å
• α: 90°
• β: 109.877 ± 0.0008°
• γ: 90°
• Cell volume: 10123.5 ± 0.7 ų
• Cell temperature: 260 ± 1 K
• Ambient diffraction temperature: 260 ± 1 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No