Information card for entry 7131722

Structure parameters

• Formula: C78 H68 Cl2 N2 O28 Zr6
• Calculated formula: C78 H74 Cl2 N2 O28 Zr6
• 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: 33.5754 ± 0.0018 Å
• b: 33.5754 ± 0.0018 Å
• c: 17.864 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20138 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No