Information card for entry 1569505

Structure parameters

• Formula: C43.67 H35.67 Cl5 N8 O6 S2
• Calculated formula: C43.6667 H35.6667 Cl5 N8 O6 S2
• SMILES: S1c2nnc(OCc3c4OCc5cc(ccc5)COc5ccc(OCc6cccc(c6)COc(c(c4)COc4nnc(SCc6ccc(C1)cc6)nn4)c3)cc5)nn2.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Tetrahomo corona[4]arene-based spirophanes: synthesis, structure, and properties.
• Authors of publication: Guo, Shen-Yi; Zhang, Zhuo-Ang; Tong, Shuo; Guo, Qing-Hui; Hua, Ruimao; Wang, Mei-Xiang
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 31
• Pages of publication: 8393 - 8400
• a: 21.6918 ± 0.0002 Å
• b: 21.6918 ± 0.0002 Å
• c: 24.6601 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10048.9 ± 0.15 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No