Information card for entry 1547995

Structure parameters

• Formula: C48 H91 Cl12 N12 O4
• Calculated formula: C48 H84 Cl11.9999 N12 O4
• 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: 20.2276 ± 0.0015 Å
• b: 20.2276 ± 0.0015 Å
• c: 32.016 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13099.5 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No