Information card for entry 1514509

Structure parameters

• Formula: C368 H360 B16 Co8 F64 N72 O40
• Calculated formula: C368 H344 B12 Co8 F48 N72 O40
• Title of publication: Quantification of solvent effects on molecular recognition in polyhedral coordination cage hosts
• Authors of publication: Whitehead, Martina; Turega, Simon; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 2744
• a: 27.658 ± 0.01 Å
• b: 39.485 ± 0.013 Å
• c: 42.581 ± 0.015 Å
• α: 90°
• β: 106.741 ± 0.005°
• γ: 90°
• Cell volume: 44531 ± 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: 0.2161
• Residual factor for significantly intense reflections: 0.1761
• Weighted residual factors for significantly intense reflections: 0.4464
• Weighted residual factors for all reflections included in the refinement: 0.477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No