Information card for entry 1576947

Structure parameters

• Formula: C141.9 H137.9 B Cl29.7 F4 N29
• Calculated formula: C136.9 H132.9 B Cl14.7 F4 N29
• Title of publication: Neutral anion-detecting organic cages based on anion-π interactions.
• Authors of publication: Lu, Yuyang; Zhou, Ping; Tang, Hua; Wu, Yating; Kuang, Yueyan; Cao, Ze; Liu, Jiyong; Wu, Guangcheng; Chen, Hongliang; Li, Hao
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 5993 - 6004
• a: 17.5969 ± 0.0006 Å
• b: 21.9736 ± 0.0007 Å
• c: 22.7357 ± 0.0009 Å
• α: 102.382 ± 0.0019°
• β: 93.1489 ± 0.0018°
• γ: 94.7641 ± 0.0016°
• Cell volume: 8533.1 ± 0.5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1168
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2079
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No