Information card for entry 1573223

Structure parameters

• Formula: C70 H92 Cl2 N6 O26 Zr6
• Calculated formula: C58 H64 Cl2 N2 O22 Zr6
• Title of publication: Tunable synthesis of heteroleptic zirconium-based porous coordination cages.
• Authors of publication: Morey, Merissa N.; Montone, Christine M.; Dworzak, Michael R.; Yap, Glenn P. A.; Bloch, Eric D.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 816 - 823
• a: 14.0277 ± 0.0006 Å
• b: 31.9593 ± 0.0012 Å
• c: 20.8847 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9362.9 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No