Information card for entry 7154680

Structure parameters

• Common name: C18Pycage
• Formula: C70 H116 Si2
• Calculated formula: C70 H116 Si2
• SMILES: [Si]123c4cc5c6c(c4)ccc4c6c(cc([Si](CCCCCCCCCCCCCCCCCC1)(CCCCCCCCCCCCCCCCCC2)CCCCCCCCCCCCCCCCCC3)c4)cc5
• Title of publication: A pyrene-bridged macrocage showing no excimer fluorescence.
• Authors of publication: Shionari, Hirokuni; Inagaki, Yusuke; Yamaguchi, Kentaro; Setaka, Wataru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10511 - 10516
• a: 12.173 ± 0.003 Å
• b: 17.375 ± 0.004 Å
• c: 18.275 ± 0.004 Å
• α: 61.92 ± 0.003°
• β: 71.547 ± 0.003°
• γ: 87.263 ± 0.003°
• Cell volume: 3211.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No