Information card for entry 7131719

Structure parameters

• Formula: C189 H255 Cl4 N21 O67 Zr12
• Calculated formula: C126 H108 Cl4 O46 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: 28.889 ± 0.005 Å
• b: 27.244 ± 0.005 Å
• c: 29.476 ± 0.005 Å
• α: 90°
• β: 91.802 ± 0.007°
• γ: 90°
• Cell volume: 23188 ± 7 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: 0.1009
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2407
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No