Information card for entry 1569501

Structure parameters

• Formula: C49 H36 Cl F4 N8 O6 S6
• Calculated formula: C49 H36 Cl F4 N8 O6 S6
• 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: 10.6362 ± 0.0005 Å
• b: 18.0095 ± 0.0011 Å
• c: 26.978 ± 0.002 Å
• α: 90°
• β: 94.741 ± 0.006°
• γ: 90°
• Cell volume: 5150 ± 0.6 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1602
• Residual factor for significantly intense reflections: 0.1335
• Weighted residual factors for significantly intense reflections: 0.278
• Weighted residual factors for all reflections included in the refinement: 0.2956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No