Information card for entry 7131721

Structure parameters

• Formula: C168 H234 Cl4 N38 O60 Zr12
• Calculated formula: C108 H94 Cl4 N18 O40 Zr12
• Title of publication: Rapid Post-Synthetic Modification of Porous Coordination Cages with Copper-Catalyzed Click Chemistry
• Authors of publication: Dworzak, Michael; Montone, Christine M.; Halaszynski, Nicole Irene; Yap, Glenn P. A.; Kloxin, Christopher; Bloch, Eric D.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 29.144 ± 0.003 Å
• b: 26.347 ± 0.003 Å
• c: 29.344 ± 0.003 Å
• α: 90°
• β: 91.235 ± 0.004°
• γ: 90°
• Cell volume: 22527 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2258
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No