Information card for entry 4105532

Structure parameters

• Formula: C216 H180 B12 Cu6 F48 N54
• Calculated formula: C216 H180 B6 Cu6 F24 N54
• SMILES: [Cu]12345[n]6ccccc6c6[n]1n(cc6)Cc1ccc(Cn6[n]7[Cu]89%10([n]%11ccccc%11c7cc6)[n]6ccccc6c6[n]8n(cc6)Cc6ccc(Cn7[n]8[Cu]%11%12([n]%13ccccc%13c8cc7)([n]7ccccc7c7[n]%11n(cc7)Cc7ccc(Cn8[n]3c(c3[n]2cccc3)cc8)cc7)[n]2ccccc2c2[n]%12n(cc2)Cc2ccc(Cn3[n]7[Cu]8%11%12([n]%13ccccc%13c7cc3)[n]3ccccc3c3[n]8n(cc3)Cc3ccc(Cn7[n]8[Cu]%13%14([n]%15ccccc%15c%15[n]%13n(cc%15)Cc%13ccc(Cn%15[n]%10c(c%10[n]9cccc%10)cc%15)cc%13)([n]9ccccc9c9[n]%14n(cc9)Cc9ccc(Cn%10[n]%13[Cu]%14%15([n]%16ccccc%16c%16[n]%14n(cc%16)Cc%14ccc(Cn%16[n]5c(c5[n]4cccc5)cc%16)cc%14)([n]4ccccc4c%13cc%10)[n]4ccccc4c4[n]%15n(cc4)Cc4ccc(Cn5[n]%12c(c%10[n]%11cccc%10)cc5)cc4)cc9)[n]4ccccc4c8cc7)cc3)cc2)cc6)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 31.7261 ± 0.0011 Å
• b: 56.9758 ± 0.0017 Å
• c: 29.7638 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 53802 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.2267
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.2721
• Weighted residual factors for all reflections included in the refinement: 0.3227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No