Information card for entry 4102129

Structure parameters

• Formula: C390 H515 Cd28 N42 O128
• Calculated formula: C390 H531 Cd28 N42 O128
• Title of publication: Capsule Formation, Carboxylate Exchange, and DFT Exploration of Cadmium Cluster Metallocavitands: Highly Dynamic Supramolecules
• Authors of publication: Peter D. Frischmann; Glenn A. Facey; Phuong Y. Ghi; Amanda J. Gallant; David L. Bryce; Francesco Lelj; Mark J. MacLachlan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3893 - 3908
• a: 20.083 ± 0.003 Å
• b: 22.576 ± 0.004 Å
• c: 34.101 ± 0.006 Å
• α: 81.279 ± 0.009°
• β: 88.262 ± 0.009°
• γ: 82.512 ± 0.009°
• Cell volume: 15151 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.2913
• Weighted residual factors for all reflections included in the refinement: 0.3266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No