Information card for entry 7124618

Structure parameters

• Formula: C366 H330 B16 Co8 F64 N72 O30 P2
• Calculated formula: C366 H306 B9 Co8 F36 N72 O30.0002 P2
• Title of publication: Binding of chemical warfare agent simulants as guests in a coordination cage: contributions to binding and a fluorescence-based response.
• Authors of publication: Taylor, Christopher G. P.; Piper, Jerico R.; Ward, Michael D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 37
• Pages of publication: 6225 - 6228
• a: 27.477 ± 0.004 Å
• b: 39.201 ± 0.006 Å
• c: 41.992 ± 0.007 Å
• α: 90°
• β: 107.133 ± 0.005°
• γ: 90°
• Cell volume: 43223 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.3021
• Residual factor for significantly intense reflections: 0.1481
• Weighted residual factors for significantly intense reflections: 0.4181
• Weighted residual factors for all reflections included in the refinement: 0.4972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.403
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No