Information card for entry 1569496

Structure parameters

• Formula: C61 H48 Cl0.5 N8 O6 S14
• Calculated formula: C61 H48 Cl0.5 N8 O6 S14
• 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: 13.7566 ± 0.0003 Å
• b: 14.5509 ± 0.0003 Å
• c: 18.1357 ± 0.0004 Å
• α: 83.2409 ± 0.0018°
• β: 87.432 ± 0.002°
• γ: 63.772 ± 0.002°
• Cell volume: 3233.74 ± 0.13 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 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: 0.0835
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No