Information card for entry 1514689

Structure parameters

• Formula: C79 H48 Cl5
• Calculated formula: C79 Cl5
• SMILES: c1ccc(cc1)C(=C1c2cc3ccccc3cc2C(c2c1cc1ccccc1c2)=C1c2cc3ccccc3cc2C(c2c1cc1ccccc1c2)=C(c1ccccc1)c1ccccc1)c1ccccc1.Clc1cc(Cl)c(cc1Cl)Cl.Clc1ccc(c(c1)Cl)Cl
• Title of publication: Supersized contorted aromatics
• Authors of publication: Xiao, Shengxiong; Kang, Seok Ju; Wu, Ying; Ahn, Seokhoon; Kim, Jong Bok; Loo, Yueh-Lin; Siegrist, Theo; Steigerwald, Michael L.; Li, Hexing; Nuckolls, Colin
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2018
• a: 12.2674 ± 0.0012 Å
• b: 13.4426 ± 0.0014 Å
• c: 19.906 ± 0.002 Å
• α: 83.633 ± 0.009°
• β: 76.942 ± 0.009°
• γ: 65.569 ± 0.01°
• Cell volume: 2910.8 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.2278
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections: 0.3041
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.3041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No