Information card for entry 7124616

Structure parameters

• Formula: C342 H280 B16 Co8 F64 N72 O3.5 P
• Calculated formula: C342 H279 B12 Co8 F48 N72 O3.5 P
• 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: 32.8826 ± 0.0006 Å
• b: 30.1786 ± 0.0006 Å
• c: 40.0732 ± 0.0008 Å
• α: 90°
• β: 96.498 ± 0.001°
• γ: 90°
• Cell volume: 39511.2 ± 1.3 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: 0.1379
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.3583
• Weighted residual factors for all reflections included in the refinement: 0.3782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.561
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No