Information card for entry 1551505

Structure parameters

• Common name: M8L12 cubic cage with benzisoxazole guest
• Formula: C367 H317 B16 Co8 F64 N73 O25
• Calculated formula: C367 H317 B12 Co8 F48 N73 O25
• Title of publication: Highly efficient catalysis of the Kemp elimination in the cavity of a cubic coordination cage
• Authors of publication: William Cullen; M. Cristina Misuraca; Christopher A. Hunter; Nicholas H. Williams; Michael D. Ward
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 231 - 236
• a: 27.2747 ± 0.0012 Å
• b: 38.8257 ± 0.0017 Å
• c: 42.232 ± 0.002 Å
• α: 90°
• β: 108.089 ± 0.003°
• γ: 90°
• Cell volume: 42512 ± 3 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: 0.2881
• Residual factor for significantly intense reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.4039
• Weighted residual factors for all reflections included in the refinement: 0.4535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No