Information card for entry 1566922

Structure parameters

• Formula: C108 H99 Cl9 O12
• Calculated formula: C108 H99 Cl9 O12
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2cc(OC)c(c1)Cc1ccc(cc1)c1cc3c4ccc(Cc5c(OC)cc(c(OC)c5)Cc5c(OC)cc(c(OC)c5)Cc5ccc(cc5)c5cc(c6ccc(Cc7c(OC)cc(c(OC)c7)Cc7c(OC)cc(c(OC)c7)Cc7ccc(cc7)c(c1)c3)cc6)cc(c1ccc(Cc3c(OC)cc(c(OC)c3)C2)cc1)c5)cc4)C
• Title of publication: Cagearenes: synthesis, characterization, and application for programmed vapor release
• Authors of publication: Fang, Shuai; Wang, Mengbin; Wu, Yating; Guo, Qing-Hui; Li, Errui; Li, Hao; Huang, Feihe
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 14.9569 ± 0.0004 Å
• b: 17.9039 ± 0.0005 Å
• c: 22.5745 ± 0.0006 Å
• α: 69.1 ± 0.002°
• β: 74.702 ± 0.002°
• γ: 88.173 ± 0.002°
• Cell volume: 5434.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.2558
• Weighted residual factors for all reflections included in the refinement: 0.2719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No