Information card for entry 4130872

Structure parameters

• Formula: C100 H64
• Calculated formula: C100 H64
• SMILES: c1c2c3ccc(cc3)c3ccc(c4ccc(cc4)c4ccc(c5ccc(c6ccc(c7cc8C9c%10ccc%11c%12ccc(c%13ccc(c%14ccc(cc%14)c%14ccc(cc%14)c%14ccc(c%15ccc(cc%15)c%15ccc%16C(c1c(cc2)C9c%16c%15)C(c%10c%11)c8cc7)cc%14)cc%13)cc%12)cc6)cc5)cc4)cc3
• Title of publication: Synthesis of Oligoparaphenylene-Derived Nanohoops Employing an Anthracene Photodimerization-Cycloreversion Strategy.
• Authors of publication: Huang, Ze-Ao; Chen, Chen; Yang, Xiao-Di; Fan, Xiang-Bing; Zhou, Wen; Tung, Chen-Ho; Wu, Li-Zhu; Cong, Huan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11144 - 11147
• a: 16.5652 ± 0.0004 Å
• b: 17.2511 ± 0.0005 Å
• c: 19.2794 ± 0.0005 Å
• α: 68.221 ± 0.001°
• β: 79.126 ± 0.001°
• γ: 74.271 ± 0.001°
• Cell volume: 4900.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2322
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No