Information card for entry 1569504

Structure parameters

• Formula: C64 H44 F8 N8 O10 S2
• Calculated formula: C64 H44 F8 N8 O10 S2
• SMILES: S1c2nnc(nn2)OCc2c3OCc4c(cccc4)COc4c(F)c(F)c(OCc5c(COc(c(c3)COc3nnc(SCc6c7OCc8ccccc8COc8c(F)c(F)c(OCc9c(COc(c(c7)C1)c6)cccc9)c(F)c8F)nn3)c2)cccc5)c(F)c4F
• 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: 10.48012 ± 0.00013 Å
• b: 19.7332 ± 0.0002 Å
• c: 14.464 ± 0.0002 Å
• α: 90°
• β: 108.582 ± 0.0015°
• γ: 90°
• Cell volume: 2835.31 ± 0.06 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No