Information card for entry 4105531

Structure parameters

• Formula: C588 H509 B32 F128 N150 O11 Zn16
• Calculated formula: C588 H498 B28 F118 N150 O11 Zn16
• Title of publication: Structures and Dynamic Behavior of Large Polyhedral Coordination Cages: An Unusual Cage-to-Cage Interconversion
• Authors of publication: Andrew Stephenson; Stephen P. Argent; Thomas Riis-Johannessen; Ian S. Tidmarsh; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 858 - 870
• a: 31.117 ± 0.003 Å
• b: 51.828 ± 0.003 Å
• c: 48.797 ± 0.003 Å
• α: 90°
• β: 99.95 ± 0.002°
• γ: 90°
• Cell volume: 77513 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.2594
• Residual factor for significantly intense reflections: 0.1882
• Weighted residual factors for significantly intense reflections: 0.4695
• Weighted residual factors for all reflections included in the refinement: 0.5014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No