Information card for entry 4129877

Structure parameters

• Formula: C60 H88 Cu2 Li4 O4 Si4
• Calculated formula: C60 H88 Cu2 Li4 O4 Si4
• SMILES: [Cu]1234[C]56([Si](C)(C)C)=[C]78(c9ccccc9)[Li]925([O]2CCCC2)[C]25([Cu]%104([C]4%11([Li]%12%133([O]3CCCC3)[C]31([Si](C)(C)C)=[C]1%12(c%12ccccc%12)[C]=4%13(c4ccccc4)[Li]%10%1131[O]1CCCC1)[Si](C)(C)C)[Li]685([O]1CCCC1)[C]79=2c1ccccc1)[Si](C)(C)C
• Title of publication: Aromatic Dicupra[10]annulenes.
• Authors of publication: Wei, Junnian; Zhang, Yongliang; Chi, Yue; Liu, Liang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 60 - 63
• a: 14.8407 ± 0.0005 Å
• b: 25.2345 ± 0.0006 Å
• c: 16.6932 ± 0.0004 Å
• α: 90°
• β: 91.48 ± 0.003°
• γ: 90°
• Cell volume: 6249.5 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No