Information card for entry 7135506

Structure parameters

• Formula: C101.4 H134.8 Cl2 N4 O40.7 Zr6
• Calculated formula: C60 H51 Cl2 N3 O20 Zr6
• Title of publication: Enhancing iodine capture through a zirconium-based metal-organic cage featuring functionalized indole units.
• Authors of publication: Yang, Shungang; Wu, Zhengyang; Wang, Kang; Wei, Nan; Feng, Yanyan; Cui, Peng; Jiang, Yao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2026
• Journal volume: 62
• Journal issue: 6
• Pages of publication: 1927 - 1931
• a: 23.1003 ± 0.0006 Å
• b: 14.9053 ± 0.0003 Å
• c: 27.912 ± 0.0006 Å
• α: 90°
• β: 92.428 ± 0.002°
• γ: 90°
• Cell volume: 9601.9 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No