Information card for entry 1569500

Structure parameters

• Formula: C48 H42 F4 N8 O8 S2
• Calculated formula: C48 H42 F4 N8 O8 S2
• SMILES: S1c2nnc(OCc3c4OCc5c(cccc5)COc5c(F)c(F)c(OCc6c(COc(c3)c(c4)COc3nnc(SCc4ccc(C1)cc4)nn3)cccc6)c(F)c5F)nn2.O=C(C)C.O=C(C)C
• 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: 9.5906 ± 0.0002 Å
• b: 15.6459 ± 0.0003 Å
• c: 16.7187 ± 0.0002 Å
• α: 76.438 ± 0.001°
• β: 89.655 ± 0.002°
• γ: 73.552 ± 0.002°
• Cell volume: 2334.04 ± 0.08 ų
• Cell temperature: 137 ± 50 K
• Ambient diffraction temperature: 137 ± 50 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No