Information card for entry 7120083

Structure parameters

• Formula: C180.5 H163 B8 Co4 F32 N36 O15.5 S
• Calculated formula: C180.5 H156 B6 Co4 F24 N36 O15.5 S
• Title of publication: Highly selective CO2vs. N2 adsorption in the cavity of a molecular coordination cage.
• Authors of publication: Wright, James S.; Metherell, Alexander J.; Cullen, William M.; Piper, Jerico R.; Dawson, Robert; Ward, Michael D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 31
• Pages of publication: 4398 - 4401
• a: 27.523 ± 0.004 Å
• b: 39.478 ± 0.005 Å
• c: 42.338 ± 0.007 Å
• α: 90°
• β: 106.279 ± 0.007°
• γ: 90°
• Cell volume: 44158 ± 11 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: 0.1999
• Residual factor for significantly intense reflections: 0.1637
• Weighted residual factors for significantly intense reflections: 0.4755
• Weighted residual factors for all reflections included in the refinement: 0.5147
• Goodness-of-fit parameter for all reflections included in the refinement: 2.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No