Information card for entry 1547993

Structure parameters

• Formula: C48 H138.5 N12 O51.25 S6
• Calculated formula: C48 H84 N12 O51.25 S6
• Title of publication: Three-dimensional protonic conductivity in porous organic cage solids
• Authors of publication: Ming Liu; Linjiang Chen; Scott Lewis; Samantha Y. Chong; Marc A. Little; Tom Hasell; Iain M. Aldous; Craig M. Brown; Martin W. Smith; Carole A. Morrison; Laurence J. Hardwick; Andrew I. Cooper
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 12750
• a: 32.757 ± 0.002 Å
• b: 34.249 ± 0.002 Å
• c: 31.088 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34877 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No